N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C40H42N6O4 — CID 166944756

About N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 166944756) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 166944756
• Molecular Formula: C40H42N6O4
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.33
• IUPAC Name: N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(O)N3c4ccccc4N=C(c4ccc(C(=O)NC5CC5)cc4)[C@H]3C)cc2)c1
• InChI: InChI=1S/C40H42N6O4/c1-25-21-32(36(41-22-25)45-23-40(24-45)17-19-50-20-18-40)38(48)43-30-13-11-29(12-14-30)39(49)46-26(2)35(44-33-5-3-4-6-34(33)46)27-7-9-28(10-8-27)37(47)42-31-15-16-31/h3-14,21-22,26,31,39,49H,15-20,23-24H2,1-2H3,(H,42,47)(H,43,48)/t26-,39?/m1/s1
• InChIKey: WSOLHEHEKCZWTI-ZFPLWWAGSA-N
• XLogP: 6.17
• TPSA: 119.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 166944756) is N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(O)N3c4ccccc4N=C(c4ccc(C(=O)NC5CC5)cc4)[C@H]3C)cc2)c1.

What is the InChIKey of N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is WSOLHEHEKCZWTI-ZFPLWWAGSA-N. The full InChI is InChI=1S/C40H42N6O4/c1-25-21-32(36(41-22-25)45-23-40(24-45)17-19-50-20-18-40)38(48)43-30-13-11-29(12-14-30)39(49)46-26(2)35(44-33-5-3-4-6-34(33)46)27-7-9-28(10-8-27)37(47)42-31-15-16-31/h3-14,21-22,26,31,39,49H,15-20,23-24H2,1-2H3,(H,42,47)(H,43,48)/t26-,39?/m1/s1.

What are the key properties of N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 670.81 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-3-[4-(cyclopropylcarbamoyl)phenyl]-2-methyl-2H-quinoxalin-1-yl]-hydroxymethyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 166944756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).