(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

C28H27Cl2N9O3 — CID 167248798

About (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 167248798) has the molecular formula C28H27Cl2N9O3 and a molecular weight of 608.49 g/mol. Its IUPAC name is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
• PubChem CID: 167248798
• Molecular Formula: C28H27Cl2N9O3
• Molecular Weight: 608.49 g/mol
• Exact Mass: 607.16
• IUPAC Name: (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
• SMILES: CNC(=O)[C@@H]1CN([C@@H](C)c2ccc(-n3cncn3)cn2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
• InChI: InChI=1S/C28H27Cl2N9O3/c1-15-8-23-19(11-36(15)27(41)17-4-6-20(29)21(30)9-17)25-28(42)37(12-24(26(40)31-3)39(25)35-23)16(2)22-7-5-18(10-33-22)38-14-32-13-34-38/h4-7,9-10,13-16,24H,8,11-12H2,1-3H3,(H,31,40)/t15-,16+,24+/m1/s1
• InChIKey: IMGQRAAAFYVNRJ-YPCHGGDPSA-N
• XLogP: 3.26
• TPSA: 131.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.49
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 167248798) is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

What is the SMILES notation for (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The canonical SMILES for (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is CNC(=O)[C@@H]1CN([C@@H](C)c2ccc(-n3cncn3)cn2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3.

What is the InChIKey of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The InChIKey is IMGQRAAAFYVNRJ-YPCHGGDPSA-N. The full InChI is InChI=1S/C28H27Cl2N9O3/c1-15-8-23-19(11-36(15)27(41)17-4-6-20(29)21(30)9-17)25-28(42)37(12-24(26(40)31-3)39(25)35-23)16(2)22-7-5-18(10-33-22)38-14-32-13-34-38/h4-7,9-10,13-16,24H,8,11-12H2,1-3H3,(H,31,40)/t15-,16+,24+/m1/s1.

What are the key properties of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 608.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[(1S)-1-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 167248798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).