(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide

C27H29ClN6O3 — CID 11511957

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide
SMILESCc1cnccc1CNC(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C27H29ClN6O3/c1-16-10-29-6-4-17(16)11-31-24(35)13-34-15-27(2,3)37-14-23(34)26(36)33-21-9-18(28)8-20-19-5-7-30-12-22(19)32-25(20)21/h4-10,12,23,32H,11,13-15H2,1-3H3,(H,31,35)(H,33,36)/t23-/m0/s1
InChIKeyCFAAGGOMVMHJOH-QHCPKHFHSA-N
MW521.02 g/mol
LogP3.81
Rot. Bonds6

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide (PubChem CID 11511957) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide
PubChem CID11511957
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide
SMILESCc1cnccc1CNC(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C27H29ClN6O3/c1-16-10-29-6-4-17(16)11-31-24(35)13-34-15-27(2,3)37-14-23(34)26(36)33-21-9-18(28)8-20-19-5-7-30-12-22(19)32-25(20)21/h4-10,12,23,32H,11,13-15H2,1-3H3,(H,31,35)(H,33,36)/t23-/m0/s1
InChIKeyCFAAGGOMVMHJOH-QHCPKHFHSA-N
XLogP3.81
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Mln0415
CID 86630595
N-(6-Chloro-9H-beta-carbolin-8-yl)-acetamide
CID 21362732
Mln-0415
CID 11642049
N-(6-Chloro-9H-beta-carbolin-8-yl)-2-pyridin-2-yl-acetamide
CID 21362687
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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide (CID 11511957) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide is Cc1cnccc1CNC(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide?
The InChIKey is CFAAGGOMVMHJOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-16-10-29-6-4-17(16)11-31-24(35)13-34-15-27(2,3)37-14-23(34)26(36)33-21-9-18(28)8-20-19-5-7-30-12-22(19)32-25(20)21/h4-10,12,23,32H,11,13-15H2,1-3H3,(H,31,35)(H,33,36)/t23-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 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)-6,6-dimethyl-4-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]morpholine-3-carboxamide is sourced from PubChem (CID 11511957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).