N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C29H36N4O2 — CID 90011053

About N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 90011053) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• PubChem CID: 90011053
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• SMILES: O=C(CC1C[C@@H]2CC[C@H]1C2)N1CCC(c2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)CC1
• InChI: InChI=1S/C29H36N4O2/c34-28(16-25-15-20-3-4-23(25)14-20)32-12-9-22(10-13-32)21-5-7-27(8-6-21)31-29(35)33-18-26(19-33)24-2-1-11-30-17-24/h1-2,5-8,11,17,20,22-23,25-26H,3-4,9-10,12-16,18-19H2,(H,31,35)/t20-,23+,25?/m1/s1
• InChIKey: GEFJRGDZAMKGQN-HHDGPCQCSA-N
• XLogP: 5.25
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The IUPAC name of N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 90011053) is N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

What is the SMILES notation for N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The canonical SMILES for N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is O=C(CC1C[C@@H]2CC[C@H]1C2)N1CCC(c2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)CC1.

What is the InChIKey of N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The InChIKey is GEFJRGDZAMKGQN-HHDGPCQCSA-N. The full InChI is InChI=1S/C29H36N4O2/c34-28(16-25-15-20-3-4-23(25)14-20)32-12-9-22(10-13-32)21-5-7-27(8-6-21)31-29(35)33-18-26(19-33)24-2-1-11-30-17-24/h1-2,5-8,11,17,20,22-23,25-26H,3-4,9-10,12-16,18-19H2,(H,31,35)/t20-,23+,25?/m1/s1.

What are the key properties of N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-4-yl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 90011053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).