(6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C25H24Cl3N5O3 — CID 167248615

About (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167248615) has the molecular formula C25H24Cl3N5O3 and a molecular weight of 548.86 g/mol. Its IUPAC name is (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167248615
• Molecular Formula: C25H24Cl3N5O3
• Molecular Weight: 548.86 g/mol
• Exact Mass: 547.09
• IUPAC Name: (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: CC(c1cccc(Cl)n1)N1C[C@@H](CO)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
• InChI: InChI=1S/C25H24Cl3N5O3/c1-13-8-21-17(11-31(13)24(35)15-6-7-18(26)19(27)9-15)23-25(36)32(10-16(12-34)33(23)30-21)14(2)20-4-3-5-22(28)29-20/h3-7,9,13-14,16,34H,8,10-12H2,1-2H3/t13-,14?,16+/m1/s1
• InChIKey: ORJDBOJRMNXGLY-XIFZVWCKSA-N
• XLogP: 4.58
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167248615) is (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1cccc(Cl)n1)N1C[C@@H](CO)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.

What is the InChIKey of (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is ORJDBOJRMNXGLY-XIFZVWCKSA-N. The full InChI is InChI=1S/C25H24Cl3N5O3/c1-13-8-21-17(11-31(13)24(35)15-6-7-18(26)19(27)9-15)23-25(36)32(10-16(12-34)33(23)30-21)14(2)20-4-3-5-22(28)29-20/h3-7,9,13-14,16,34H,8,10-12H2,1-2H3/t13-,14?,16+/m1/s1.

What are the key properties of (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 548.86 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-4-[1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-6-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167248615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).