[(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone

C23H22Cl3N5O2 — CID 155731800

About [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone

[(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 155731800) has the molecular formula C23H22Cl3N5O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

• Compound Name: [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone
• PubChem CID: 155731800
• Molecular Formula: C23H22Cl3N5O2
• Molecular Weight: 506.82 g/mol
• Exact Mass: 505.08
• IUPAC Name: [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(O)N(Cc1ccc(Cl)nc1)CC3
• InChI: InChI=1S/C23H22Cl3N5O2/c1-13-8-19-16(12-30(13)22(32)15-3-4-17(24)18(25)9-15)21-23(33)29(6-7-31(21)28-19)11-14-2-5-20(26)27-10-14/h2-5,9-10,13,23,33H,6-8,11-12H2,1H3/t13-,23?/m1/s1
• InChIKey: NBCNSQVKJNOFAG-JHQYKTOJSA-N
• XLogP: 4.33
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	4.33
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 [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone?

The IUPAC name of [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone (CID 155731800) is [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone.

What is the SMILES notation for [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone?

The canonical SMILES for [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(O)N(Cc1ccc(Cl)nc1)CC3.

What is the InChIKey of [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone?

The InChIKey is NBCNSQVKJNOFAG-JHQYKTOJSA-N. The full InChI is InChI=1S/C23H22Cl3N5O2/c1-13-8-19-16(12-30(13)22(32)15-3-4-17(24)18(25)9-15)21-23(33)29(6-7-31(21)28-19)11-14-2-5-20(26)27-10-14/h2-5,9-10,13,23,33H,6-8,11-12H2,1H3/t13-,23?/m1/s1.

What are the key properties of [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone?

[(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 506.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 155731800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).