(1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C157H164ClN13O17 — CID 159527823

IUPAC(1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCOCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Oc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C34H31ClN2O4.C32H35N3O4.C32H35N3O3.C30H33N3O3.C29H30N2O3/c1-19-18-26-24(11-13-28(37-26)40-23-8-6-22(35)7-9-23)31(29(19)33(20(2)38)41-34(3,4)5)25-10-12-27-30-21(15-17-39-27)14-16-36-32(25)30;1-19-18-24-22(7-9-26(34-24)35-13-16-37-17-14-35)29(27(19)31(20(2)36)39-32(3,4)5)23-6-8-25-28-21(11-15-38-25)10-12-33-30(23)28;1-19-18-24-22(9-11-26(34-24)35-15-6-7-16-35)29(27(19)31(20(2)36)38-32(3,4)5)23-8-10-25-28-21(13-17-37-25)12-14-33-30(23)28;1-17-16-22-20(9-11-24(32-22)33(6)7)27(25(17)29(18(2)34)36-30(3,4)5)21-8-10-23-26-19(13-15-35-23)12-14-31-28(21)26;1-16-15-22-20(8-7-17(2)31-22)26(24(16)28(18(3)32)34-29(4,5)6)21-9-10-23-25-19(12-14-33-23)11-13-30-27(21)25/h6-14,16,18,33H,15,17H2,1-5H3;6-10,12,18,31H,11,13-17H2,1-5H3;8-12,14,18,31H,6-7,13,15-17H2,1-5H3;8-12,14,16,29H,13,15H2,1-7H3;7-11,13,15,28H,12,14H2,1-6H3/t33-;2*31-;29-;28-/m11111/s1
InChIKeyMCPJKHIJICOADA-BCQYGXOJSA-N
MW2540.57 g/mol
LogP33.95
Rot. Bonds25

About (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 159527823) has the molecular formula C157H164ClN13O17 and a molecular weight of 2540.57 g/mol. Its IUPAC name is (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID159527823
Molecular FormulaC157H164ClN13O17
Molecular Weight2540.57 g/mol
Exact Mass2538.21
IUPAC Name(1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCOCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Oc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C34H31ClN2O4.C32H35N3O4.C32H35N3O3.C30H33N3O3.C29H30N2O3/c1-19-18-26-24(11-13-28(37-26)40-23-8-6-22(35)7-9-23)31(29(19)33(20(2)38)41-34(3,4)5)25-10-12-27-30-21(15-17-39-27)14-16-36-32(25)30;1-19-18-24-22(7-9-26(34-24)35-13-16-37-17-14-35)29(27(19)31(20(2)36)39-32(3,4)5)23-6-8-25-28-21(11-15-38-25)10-12-33-30(23)28;1-19-18-24-22(9-11-26(34-24)35-15-6-7-16-35)29(27(19)31(20(2)36)38-32(3,4)5)23-8-10-25-28-21(13-17-37-25)12-14-33-30(23)28;1-17-16-22-20(9-11-24(32-22)33(6)7)27(25(17)29(18(2)34)36-30(3,4)5)21-8-10-23-26-19(13-15-35-23)12-14-31-28(21)26;1-16-15-22-20(8-7-17(2)31-22)26(24(16)28(18(3)32)34-29(4,5)6)21-9-10-23-25-19(12-14-33-23)11-13-30-27(21)25/h6-14,16,18,33H,15,17H2,1-5H3;6-10,12,18,31H,11,13-17H2,1-5H3;8-12,14,18,31H,6-7,13,15-17H2,1-5H3;8-12,14,16,29H,13,15H2,1-7H3;7-11,13,15,28H,12,14H2,1-6H3/t33-;2*31-;29-;28-/m11111/s1
InChIKeyMCPJKHIJICOADA-BCQYGXOJSA-N
XLogP33.95
TPSA334.73 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms188
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002540.57
LogP ≤ 533.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 159527823) is (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N(C)C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(N3CCOCC3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Oc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is MCPJKHIJICOADA-BCQYGXOJSA-N. The full InChI is InChI=1S/C34H31ClN2O4.C32H35N3O4.C32H35N3O3.C30H33N3O3.C29H30N2O3/c1-19-18-26-24(11-13-28(37-26)40-23-8-6-22(35)7-9-23)31(29(19)33(20(2)38)41-34(3,4)5)25-10-12-27-30-21(15-17-39-27)14-16-36-32(25)30;1-19-18-24-22(7-9-26(34-24)35-13-16-37-17-14-35)29(27(19)31(20(2)36)39-32(3,4)5)23-6-8-25-28-21(11-15-38-25)10-12-33-30(23)28;1-19-18-24-22(9-11-26(34-24)35-15-6-7-16-35)29(27(19)31(20(2)36)38-32(3,4)5)23-8-10-25-28-21(13-17-37-25)12-14-33-30(23)28;1-17-16-22-20(9-11-24(32-22)33(6)7)27(25(17)29(18(2)34)36-30(3,4)5)21-8-10-23-26-19(13-15-35-23)12-14-31-28(21)26;1-16-15-22-20(8-7-17(2)31-22)26(24(16)28(18(3)32)34-29(4,5)6)21-9-10-23-25-19(12-14-33-23)11-13-30-27(21)25/h6-14,16,18,33H,15,17H2,1-5H3;6-10,12,18,31H,11,13-17H2,1-5H3;8-12,14,18,31H,6-7,13,15-17H2,1-5H3;8-12,14,16,29H,13,15H2,1-7H3;7-11,13,15,28H,12,14H2,1-6H3/t33-;2*31-;29-;28-/m11111/s1.
What are the key properties of (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2540.57 g/mol, XLogP of 33.95, 25 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-chlorophenoxy)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2-(dimethylamino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-2-morpholin-4-yl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrrolidin-1-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 159527823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).