N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide

C33H37N3O3 — CID 177196458

About N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide

N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide (PubChem CID 177196458) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide
• PubChem CID: 177196458
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc([C@@H](C)NC(=O)c3cncc(OCC4COC4)c3)cc2)cc1
• InChI: InChI=1S/C33H37N3O3/c1-22-4-6-26(7-5-22)31(29-13-33(14-29)20-36(3)21-33)27-10-8-25(9-11-27)23(2)35-32(37)28-12-30(16-34-15-28)39-19-24-17-38-18-24/h4-12,15-16,23-24H,13-14,17-21H2,1-3H3,(H,35,37)/t23-/m1/s1
• InChIKey: LMLJTSGUSOUEKZ-HSZRJFAPSA-N
• XLogP: 5.43
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide (CID 177196458) is N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide is Cc1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc([C@@H](C)NC(=O)c3cncc(OCC4COC4)c3)cc2)cc1.

What is the InChIKey of N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide?

The InChIKey is LMLJTSGUSOUEKZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-22-4-6-26(7-5-22)31(29-13-33(14-29)20-36(3)21-33)27-10-8-25(9-11-27)23(2)35-32(37)28-12-30(16-34-15-28)39-19-24-17-38-18-24/h4-12,15-16,23-24H,13-14,17-21H2,1-3H3,(H,35,37)/t23-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide?

N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 177196458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).