N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile

C109H142N24O11S3 — CID 158172761

IUPACN-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C(C)(C)O)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C3CCOCC3)n2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(C(C)C)n3)CC2)c1OCC(=O)NCCO.N#Cc1cc(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C32H43N7O4.C28H38N6O3S.C26H35N5O3S.C23H26N6OS/c1-42-28-8-7-24-5-2-12-34-31(24)32(28)38-16-4-15-36(19-20-38)27(23-29(40)33-13-18-37-14-3-6-30(37)41)26-9-17-39(35-26)25-10-21-43-22-11-25;1-28(2,36)27-31-21(19-38-27)22(18-24(35)33-14-10-29-11-15-33)32-12-5-13-34(17-16-32)26-23(37-3)8-7-20-6-4-9-30-25(20)26;1-18(2)26-29-21(17-35-26)15-30-9-5-10-31(12-11-30)24-23-20(6-4-7-28-23)14-19(3)25(24)34-16-22(33)27-8-13-32;24-15-18-13-19-3-1-4-25-22(19)21(14-18)28-6-2-5-27(7-8-28)16-20-17-31-23(26-20)29-9-11-30-12-10-29/h2,5,7-9,12,17,25,27H,3-4,6,10-11,13-16,18-23H2,1H3,(H,33,40);4,6-9,19,22,29,36H,5,10-18H2,1-3H3;4,6-7,14,17-18,32H,5,8-13,15-16H2,1-3H3,(H,27,33);1,3-4,13-14,17H,2,5-12,16H2
InChIKeyFXQPRGDJBLSLSX-UHFFFAOYSA-N
MW2060.69 g/mol
LogP12.61
Rot. Bonds30

About N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile

N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile (PubChem CID 158172761) has the molecular formula C109H142N24O11S3 and a molecular weight of 2060.69 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile
PubChem CID158172761
Molecular FormulaC109H142N24O11S3
Molecular Weight2060.69 g/mol
Exact Mass2059.05
IUPAC NameN-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C(C)(C)O)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C3CCOCC3)n2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(C(C)C)n3)CC2)c1OCC(=O)NCCO.N#Cc1cc(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C32H43N7O4.C28H38N6O3S.C26H35N5O3S.C23H26N6OS/c1-42-28-8-7-24-5-2-12-34-31(24)32(28)38-16-4-15-36(19-20-38)27(23-29(40)33-13-18-37-14-3-6-30(37)41)26-9-17-39(35-26)25-10-21-43-22-11-25;1-28(2,36)27-31-21(19-38-27)22(18-24(35)33-14-10-29-11-15-33)32-12-5-13-34(17-16-32)26-23(37-3)8-7-20-6-4-9-30-25(20)26;1-18(2)26-29-21(17-35-26)15-30-9-5-10-31(12-11-30)24-23-20(6-4-7-28-23)14-19(3)25(24)34-16-22(33)27-8-13-32;24-15-18-13-19-3-1-4-25-22(19)21(14-18)28-6-2-5-27(7-8-28)16-20-17-31-23(26-20)29-9-11-30-12-10-29/h2,5,7-9,12,17,25,27H,3-4,6,10-11,13-16,18-23H2,1H3,(H,33,40);4,6-9,19,22,29,36H,5,10-18H2,1-3H3;4,6-7,14,17-18,32H,5,8-13,15-16H2,1-3H3,(H,27,33);1,3-4,13-14,17H,2,5-12,16H2
InChIKeyFXQPRGDJBLSLSX-UHFFFAOYSA-N
XLogP12.61
TPSA358.46 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds30
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002060.69
LogP ≤ 512.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?
The IUPAC name of N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile (CID 158172761) is N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile.
What is the SMILES notation for N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?
The canonical SMILES for N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C(C)(C)O)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C3CCOCC3)n2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(C(C)C)n3)CC2)c1OCC(=O)NCCO.N#Cc1cc(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c2ncccc2c1.
What is the InChIKey of N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?
The InChIKey is FXQPRGDJBLSLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O4.C28H38N6O3S.C26H35N5O3S.C23H26N6OS/c1-42-28-8-7-24-5-2-12-34-31(24)32(28)38-16-4-15-36(19-20-38)27(23-29(40)33-13-18-37-14-3-6-30(37)41)26-9-17-39(35-26)25-10-21-43-22-11-25;1-28(2,36)27-31-21(19-38-27)22(18-24(35)33-14-10-29-11-15-33)32-12-5-13-34(17-16-32)26-23(37-3)8-7-20-6-4-9-30-25(20)26;1-18(2)26-29-21(17-35-26)15-30-9-5-10-31(12-11-30)24-23-20(6-4-7-28-23)14-19(3)25(24)34-16-22(33)27-8-13-32;24-15-18-13-19-3-1-4-25-22(19)21(14-18)28-6-2-5-27(7-8-28)16-20-17-31-23(26-20)29-9-11-30-12-10-29/h2,5,7-9,12,17,25,27H,3-4,6,10-11,13-16,18-23H2,1H3,(H,33,40);4,6-9,19,22,29,36H,5,10-18H2,1-3H3;4,6-7,14,17-18,32H,5,8-13,15-16H2,1-3H3,(H,27,33);1,3-4,13-14,17H,2,5-12,16H2.
What are the key properties of N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile?
N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile has a molecular weight of 2060.69 g/mol, XLogP of 12.61, 30 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-[6-methyl-8-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carbonitrile is sourced from PubChem (CID 158172761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).