N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C27H35N5O3 — CID 90010939

About N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 90010939) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• PubChem CID: 90010939
• Molecular Formula: C27H35N5O3
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.27
• IUPAC Name: N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
• SMILES: O=C(CCN1CCCCC1)N1CC[C@@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1
• InChI: InChI=1S/C27H35N5O3/c33-26(11-15-30-13-2-1-3-14-30)31-16-10-25(20-31)35-24-8-6-23(7-9-24)29-27(34)32-18-22(19-32)21-5-4-12-28-17-21/h4-9,12,17,22,25H,1-3,10-11,13-16,18-20H2,(H,29,34)/t25-/m1/s1
• InChIKey: HBAHBUIKYUTRDS-RUZDIDTESA-N
• XLogP: 3.57
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The IUPAC name of N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 90010939) is N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

What is the SMILES notation for N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The canonical SMILES for N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is O=C(CCN1CCCCC1)N1CC[C@@H](Oc2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1.

What is the InChIKey of N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

The InChIKey is HBAHBUIKYUTRDS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35N5O3/c33-26(11-15-30-13-2-1-3-14-30)31-16-10-25(20-31)35-24-8-6-23(7-9-24)29-27(34)32-18-22(19-32)21-5-4-12-28-17-21/h4-9,12,17,22,25H,1-3,10-11,13-16,18-20H2,(H,29,34)/t25-/m1/s1.

What are the key properties of N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide?

N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 90010939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).