(1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C30H36ClN5O3 — CID 163847922

About (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

(1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 163847922) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 163847922
• Molecular Formula: C30H36ClN5O3
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.25
• IUPAC Name: (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC1(C)CCCC1)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H36ClN5O3/c1-30(13-3-4-14-30)39-29(38)34(2)26-20-36(19-25(26)22-6-8-24(31)9-7-22)28(37)23-11-15-35(16-12-23)27-10-5-21(17-32)18-33-27/h5-10,18,23,25-26H,3-4,11-16,19-20H2,1-2H3/t25-,26?/m0/s1
• InChIKey: ORUGLBNPRHHPKX-PMCHYTPCSA-N
• XLogP: 5.22
• TPSA: 89.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 163847922) is (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC1(C)CCCC1)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is ORUGLBNPRHHPKX-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-30(13-3-4-14-30)39-29(38)34(2)26-20-36(19-25(26)22-6-8-24(31)9-7-22)28(37)23-11-15-35(16-12-23)27-10-5-21(17-32)18-33-27/h5-10,18,23,25-26H,3-4,11-16,19-20H2,1-2H3/t25-,26?/m0/s1.

What are the key properties of (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

(1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 550.10 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 163847922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).