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

C29H32ClN5O3 — CID 123965515

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

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide (PubChem CID 123965515) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide
• PubChem CID: 123965515
• Molecular Formula: C29H32ClN5O3
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.22
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide
• SMILES: Cc1ccncc1C(=O)C[C@@H](C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
• InChI: InChI=1S/C29H32ClN5O3/c1-17(9-26(36)22-12-31-7-5-18(22)2)14-35-16-29(3,4)38-15-25(35)28(37)34-23-11-19(30)10-21-20-6-8-32-13-24(20)33-27(21)23/h5-8,10-13,17,25,33H,9,14-16H2,1-4H3,(H,34,37)/t17-,25+/m1/s1
• InChIKey: INTHAOFKMCHBHG-NSYGIPOTSA-N
• XLogP: 5.40
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide?

The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide (CID 123965515) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]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-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide is Cc1ccncc1C(=O)C[C@@H](C)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-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide?

The InChIKey is INTHAOFKMCHBHG-NSYGIPOTSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-17(9-26(36)22-12-31-7-5-18(22)2)14-35-16-29(3,4)38-15-25(35)28(37)34-23-11-19(30)10-21-20-6-8-32-13-24(20)33-27(21)23/h5-8,10-13,17,25,33H,9,14-16H2,1-4H3,(H,34,37)/t17-,25+/m1/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 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-[(2R)-2-methyl-4-(4-methyl-3-pyridinyl)-4-oxobutyl]morpholine-3-carboxamide is sourced from PubChem (CID 123965515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).