(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C29H36ClN7O4 — CID 70869328

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 70869328) has the molecular formula C29H36ClN7O4 and a molecular weight of 582.11 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]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-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• PubChem CID: 70869328
• Molecular Formula: C29H36ClN7O4
• Molecular Weight: 582.11 g/mol
• Exact Mass: 581.25
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• SMILES: CCN(CCC(C)c1nnc(C)o1)C(=O)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
• InChI: InChI=1S/C29H36ClN7O4/c1-6-36(10-8-17(2)28-35-34-18(3)41-28)25(38)14-37-16-29(4,5)40-15-24(37)27(39)33-22-12-19(30)11-21-20-7-9-31-13-23(20)32-26(21)22/h7,9,11-13,17,24,32H,6,8,10,14-16H2,1-5H3,(H,33,39)/t17?,24-/m0/s1
• InChIKey: WJTHTWNBEHMWNN-UCSBTNPJSA-N
• XLogP: 4.52
• TPSA: 129.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.11
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]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-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 70869328) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]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-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]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-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CCN(CCC(C)c1nnc(C)o1)C(=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)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The InChIKey is WJTHTWNBEHMWNN-UCSBTNPJSA-N. The full InChI is InChI=1S/C29H36ClN7O4/c1-6-36(10-8-17(2)28-35-34-18(3)41-28)25(38)14-37-16-29(4,5)40-15-24(37)27(39)33-22-12-19(30)11-21-20-7-9-31-13-23(20)32-26(21)22/h7,9,11-13,17,24,32H,6,8,10,14-16H2,1-5H3,(H,33,39)/t17?,24-/m0/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 582.11 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[ethyl-[3-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 70869328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).