(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C25H26Cl2N6O3 — CID 167220976

About (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220976) has the molecular formula C25H26Cl2N6O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220976
• Molecular Formula: C25H26Cl2N6O3
• Molecular Weight: 529.43 g/mol
• Exact Mass: 528.14
• IUPAC Name: (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ccc(=O)n(C)n1)C[C@H]3C
• InChI: InChI=1S/C25H26Cl2N6O3/c1-13-9-21-17(12-31(13)24(35)16-5-6-18(26)19(27)10-16)23-25(36)32(11-14(2)33(23)29-21)15(3)20-7-8-22(34)30(4)28-20/h5-8,10,13-15H,9,11-12H2,1-4H3/t13-,14-,15+/m1/s1
• InChIKey: KUXRDOFOUKPMFY-KFWWJZLASA-N
• XLogP: 3.65
• TPSA: 93.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220976) is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

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

The canonical SMILES for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ccc(=O)n(C)n1)C[C@H]3C.

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

The InChIKey is KUXRDOFOUKPMFY-KFWWJZLASA-N. The full InChI is InChI=1S/C25H26Cl2N6O3/c1-13-9-21-17(12-31(13)24(35)16-5-6-18(26)19(27)10-16)23-25(36)32(11-14(2)33(23)29-21)15(3)20-7-8-22(34)30(4)28-20/h5-8,10,13-15H,9,11-12H2,1-4H3/t13-,14-,15+/m1/s1.

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

(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 529.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).