8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide

C87H111N15O5 — CID 162001935

IUPAC8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide
SMILESCC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCNC(C)=O)c2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(CC2CCN(C3CCCC3)CC2)CC1
InChIInChI=1S/C32H39N5O2.C29H34N6O2.C26H38N4O/c1-24-22-26-10-8-15-33-29(26)30(31(24)39-21-14-32(3,4)25(2)38)36-17-9-16-35(19-20-36)23-27-13-18-37(34-27)28-11-6-5-7-12-28;1-22(36)30-16-13-26(25-14-19-35(32-25)24-9-4-3-5-10-24)33-17-7-18-34(21-20-33)29-27(37-2)12-11-23-8-6-15-31-28(23)29;1-31-24-10-9-22-6-4-13-27-25(22)26(24)30-15-5-14-28(18-19-30)20-21-11-16-29(17-12-21)23-7-2-3-8-23/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3;3-6,8-12,14-15,19,26H,7,13,16-18,20-21H2,1-2H3,(H,30,36);4,6,9-10,13,21,23H,2-3,5,7-8,11-12,14-20H2,1H3
InChIKeyYSIGEJXLRNGTCN-UHFFFAOYSA-N
MW1446.94 g/mol
LogP14.44
Rot. Bonds22

About 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide

8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide (PubChem CID 162001935) has the molecular formula C87H111N15O5 and a molecular weight of 1446.94 g/mol. Its IUPAC name is 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide.

Molecular Properties

Compound Name8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide
PubChem CID162001935
Molecular FormulaC87H111N15O5
Molecular Weight1446.94 g/mol
Exact Mass1445.89
IUPAC Name8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide
SMILESCC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCNC(C)=O)c2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(CC2CCN(C3CCCC3)CC2)CC1
InChIInChI=1S/C32H39N5O2.C29H34N6O2.C26H38N4O/c1-24-22-26-10-8-15-33-29(26)30(31(24)39-21-14-32(3,4)25(2)38)36-17-9-16-35(19-20-36)23-27-13-18-37(34-27)28-11-6-5-7-12-28;1-22(36)30-16-13-26(25-14-19-35(32-25)24-9-4-3-5-10-24)33-17-7-18-34(21-20-33)29-27(37-2)12-11-23-8-6-15-31-28(23)29;1-31-24-10-9-22-6-4-13-27-25(22)26(24)30-15-5-14-28(18-19-30)20-21-11-16-29(17-12-21)23-7-2-3-8-23/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3;3-6,8-12,14-15,19,26H,7,13,16-18,20-21H2,1-2H3,(H,30,36);4,6,9-10,13,21,23H,2-3,5,7-8,11-12,14-20H2,1H3
InChIKeyYSIGEJXLRNGTCN-UHFFFAOYSA-N
XLogP14.44
TPSA170.85 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.94
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide?
The IUPAC name of 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide (CID 162001935) is 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide.
What is the SMILES notation for 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide?
The canonical SMILES for 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide is CC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCNC(C)=O)c2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(CC2CCN(C3CCCC3)CC2)CC1.
What is the InChIKey of 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide?
The InChIKey is YSIGEJXLRNGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2.C29H34N6O2.C26H38N4O/c1-24-22-26-10-8-15-33-29(26)30(31(24)39-21-14-32(3,4)25(2)38)36-17-9-16-35(19-20-36)23-27-13-18-37(34-27)28-11-6-5-7-12-28;1-22(36)30-16-13-26(25-14-19-35(32-25)24-9-4-3-5-10-24)33-17-7-18-34(21-20-33)29-27(37-2)12-11-23-8-6-15-31-28(23)29;1-31-24-10-9-22-6-4-13-27-25(22)26(24)30-15-5-14-28(18-19-30)20-21-11-16-29(17-12-21)23-7-2-3-8-23/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3;3-6,8-12,14-15,19,26H,7,13,16-18,20-21H2,1-2H3,(H,30,36);4,6,9-10,13,21,23H,2-3,5,7-8,11-12,14-20H2,1H3.
What are the key properties of 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide?
8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide has a molecular weight of 1446.94 g/mol, XLogP of 14.44, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide is sourced from PubChem (CID 162001935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).