(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide

C26H31ClN6O4 — CID 11642221

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide (PubChem CID 11642221) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-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-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide
• PubChem CID: 11642221
• Molecular Formula: C26H31ClN6O4
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.21
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide
• SMILES: CNC(=O)[C@H]1CCCN1C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
• InChI: InChI=1S/C26H31ClN6O4/c1-26(2)14-32(12-22(34)33-8-4-5-20(33)24(35)28-3)21(13-37-26)25(36)31-18-10-15(27)9-17-16-6-7-29-11-19(16)30-23(17)18/h6-7,9-11,20-21,30H,4-5,8,12-14H2,1-3H3,(H,28,35)(H,31,36)/t20-,21+/m1/s1
• InChIKey: LGNJZZSIIMGBMU-RTWAWAEBSA-N
• XLogP: 2.52
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
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-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-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-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide (CID 11642221) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-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-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-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-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide is CNC(=O)[C@H]1CCCN1C(=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-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide?

The InChIKey is LGNJZZSIIMGBMU-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-26(2)14-32(12-22(34)33-8-4-5-20(33)24(35)28-3)21(13-37-26)25(36)31-18-10-15(27)9-17-16-6-7-29-11-19(16)30-23(17)18/h6-7,9-11,20-21,30H,4-5,8,12-14H2,1-3H3,(H,28,35)(H,31,36)/t20-,21+/m1/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide has a molecular weight of 527.03 g/mol, XLogP of 2.52, 5 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-[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]morpholine-3-carboxamide is sourced from PubChem (CID 11642221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).