(3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide

C25H32ClN3O3 — CID 58171034

About (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide

(3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide (PubChem CID 58171034) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide
• PubChem CID: 58171034
• Molecular Formula: C25H32ClN3O3
• Molecular Weight: 458.00 g/mol
• Exact Mass: 457.21
• IUPAC Name: (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCCC2C2=CC(=O)CC=C2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C25H32ClN3O3/c1-32-11-3-5-19-12-18(24(26)15-28-19)16-29(20-7-8-20)25(31)23-14-27-10-9-22(23)17-4-2-6-21(30)13-17/h2,4,12-13,15,20,22-23,27H,3,5-11,14,16H2,1H3/t22?,23-/m0/s1
• InChIKey: NSIQQDZCDMEQBP-WCSIJFPASA-N
• XLogP: 3.49
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.00
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide (CID 58171034) is (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCCC2C2=CC(=O)CC=C2)C2CC2)c(Cl)cn1.

What is the InChIKey of (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide?

The InChIKey is NSIQQDZCDMEQBP-WCSIJFPASA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-32-11-3-5-19-12-18(24(26)15-28-19)16-29(20-7-8-20)25(31)23-14-27-10-9-22(23)17-4-2-6-21(30)13-17/h2,4,12-13,15,20,22-23,27H,3,5-11,14,16H2,1H3/t22?,23-/m0/s1.

What are the key properties of (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide?

(3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide has a molecular weight of 458.00 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-(3-oxocyclohexa-1,5-dien-1-yl)piperidine-3-carboxamide is sourced from PubChem (CID 58171034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).