[(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone

C29H34Cl2N4O3 — CID 163520939

About [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone

[(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone (PubChem CID 163520939) has the molecular formula C29H34Cl2N4O3 and a molecular weight of 557.52 g/mol. Its IUPAC name is [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone
• PubChem CID: 163520939
• Molecular Formula: C29H34Cl2N4O3
• Molecular Weight: 557.52 g/mol
• Exact Mass: 556.20
• IUPAC Name: [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone
• SMILES: COc1ccc(N2CCC(C(=O)N3C[C@H]([C@H](C)Oc4ccc(Cl)cn4)[C@@H](C4=CCC(Cl)C=C4)C3)CC2)nc1
• InChI: InChI=1S/C29H34Cl2N4O3/c1-19(38-28-10-7-23(31)15-33-28)25-17-35(18-26(25)20-3-5-22(30)6-4-20)29(36)21-11-13-34(14-12-21)27-9-8-24(37-2)16-32-27/h3-5,7-10,15-16,19,21-22,25-26H,6,11-14,17-18H2,1-2H3/t19-,22?,25+,26+/m0/s1
• InChIKey: DKTBNBKZQFGSFM-DJMXGUCQSA-N
• XLogP: 5.39
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone?

The IUPAC name of [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone (CID 163520939) is [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone.

What is the SMILES notation for [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone?

The canonical SMILES for [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone is COc1ccc(N2CCC(C(=O)N3C[C@H]([C@H](C)Oc4ccc(Cl)cn4)[C@@H](C4=CCC(Cl)C=C4)C3)CC2)nc1.

What is the InChIKey of [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone?

The InChIKey is DKTBNBKZQFGSFM-DJMXGUCQSA-N. The full InChI is InChI=1S/C29H34Cl2N4O3/c1-19(38-28-10-7-23(31)15-33-28)25-17-35(18-26(25)20-3-5-22(30)6-4-20)29(36)21-11-13-34(14-12-21)27-9-8-24(37-2)16-32-27/h3-5,7-10,15-16,19,21-22,25-26H,6,11-14,17-18H2,1-2H3/t19-,22?,25+,26+/m0/s1.

What are the key properties of [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone?

[(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone has a molecular weight of 557.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methanone is sourced from PubChem (CID 163520939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).