(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C27H34ClN5O4 — CID 11562760

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(O)CCC(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C27H34ClN5O4/c1-26(2)15-33(13-23(34)30-17-4-7-27(3,36)8-5-17)22(14-37-26)25(35)32-20-11-16(28)10-19-18-6-9-29-12-21(18)31-24(19)20/h6,9-12,17,22,31,36H,4-5,7-8,13-15H2,1-3H3,(H,30,34)(H,32,35)/t17?,22-,27?/m0/s1
InChIKeyNBXXPLLNJSOCRP-CIEIFYGXSA-N
MW528.05 g/mol
LogP3.60
Rot. Bonds5

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11562760) has the molecular formula C27H34ClN5O4 and a molecular weight of 528.05 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11562760
Molecular FormulaC27H34ClN5O4
Molecular Weight528.05 g/mol
Exact Mass527.23
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(O)CCC(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C27H34ClN5O4/c1-26(2)15-33(13-23(34)30-17-4-7-27(3,36)8-5-17)22(14-37-26)25(35)32-20-11-16(28)10-19-18-6-9-29-12-21(18)31-24(19)20/h6,9-12,17,22,31,36H,4-5,7-8,13-15H2,1-3H3,(H,30,34)(H,32,35)/t17?,22-,27?/m0/s1
InChIKeyNBXXPLLNJSOCRP-CIEIFYGXSA-N
XLogP3.60
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide with MolForge

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Related Compounds

Mln0415
CID 86630595
Mln-0415
CID 11642049
Morpholine-4-carboxylic acid (6-chloro-9H-beta-carbolin-8-yl)-amide
CID 44317865
(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
CID 172444064
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide
CID 11226006
(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
CID 11248543
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide
CID 11489756
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide
CID 11519649
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 11526467
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)morpholine-3-carboxamide
CID 11569626
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 11649104
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 11649299

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 11562760) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(O)CCC(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is NBXXPLLNJSOCRP-CIEIFYGXSA-N. The full InChI is InChI=1S/C27H34ClN5O4/c1-26(2)15-33(13-23(34)30-17-4-7-27(3,36)8-5-17)22(14-37-26)25(35)32-20-11-16(28)10-19-18-6-9-29-12-21(18)31-24(19)20/h6,9-12,17,22,31,36H,4-5,7-8,13-15H2,1-3H3,(H,30,34)(H,32,35)/t17?,22-,27?/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 528.05 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11562760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).