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

C26H27ClN6O4 — CID 11627804

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

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11627804) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• PubChem CID: 11627804
• Molecular Formula: C26H27ClN6O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.18
• IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• SMILES: COc1ccc(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)cn1
• InChI: InChI=1S/C26H27ClN6O4/c1-26(2)14-33(12-22(34)30-16-4-5-23(36-3)29-10-16)21(13-37-26)25(35)32-19-9-15(27)8-18-17-6-7-28-11-20(17)31-24(18)19/h4-11,21,31H,12-14H2,1-3H3,(H,30,34)(H,32,35)/t21-/m0/s1
• InChIKey: CXNCMRCPERGKQN-NRFANRHFSA-N
• XLogP: 3.83
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 11627804) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is COc1ccc(NC(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)cn1.

What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The InChIKey is CXNCMRCPERGKQN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-26(2)14-33(12-22(34)30-16-4-5-23(36-3)29-10-16)21(13-37-26)25(35)32-19-9-15(27)8-18-17-6-7-28-11-20(17)31-24(18)19/h4-11,21,31H,12-14H2,1-3H3,(H,30,34)(H,32,35)/t21-/m0/s1.

What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11627804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).