(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C27H27Cl2N9O2 — CID 167220928

About (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]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-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220928) has the molecular formula C27H27Cl2N9O2 and a molecular weight of 580.48 g/mol. Its IUPAC name is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]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-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220928
• Molecular Formula: C27H27Cl2N9O2
• Molecular Weight: 580.48 g/mol
• Exact Mass: 579.17
• IUPAC Name: (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: Cc1nnnn1-c1ccc([C@H](C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cn1
• InChI: InChI=1S/C27H27Cl2N9O2/c1-14-9-23-20(13-35(14)26(39)18-5-7-21(28)22(29)10-18)25-27(40)36(12-15(2)37(25)32-23)16(3)19-6-8-24(30-11-19)38-17(4)31-33-34-38/h5-8,10-11,14-16H,9,12-13H2,1-4H3/t14-,15-,16+/m1/s1
• InChIKey: SUCXYBQHFGCFBO-OAGGEKHMSA-N
• XLogP: 4.23
• TPSA: 114.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]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-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220928) is (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]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-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]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-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is Cc1nnnn1-c1ccc([C@H](C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cn1.

What is the InChIKey of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is SUCXYBQHFGCFBO-OAGGEKHMSA-N. The full InChI is InChI=1S/C27H27Cl2N9O2/c1-14-9-23-20(13-35(14)26(39)18-5-7-21(28)22(29)10-18)25-27(40)36(12-15(2)37(25)32-23)16(3)19-6-8-24(30-11-19)38-17(4)31-33-34-38/h5-8,10-11,14-16H,9,12-13H2,1-4H3/t14-,15-,16+/m1/s1.

What are the key properties of (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]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-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 580.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[6-(5-methyltetrazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).