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

C26H25Cl3N6O3 — CID 167248616

IUPAC(6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@@H]1CN([C@@H](C)c2cccc(Cl)n2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C26H25Cl3N6O3/c1-13-9-20-16(11-33(13)25(37)15-7-8-17(27)18(28)10-15)23-26(38)34(12-21(24(36)30-3)35(23)32-20)14(2)19-5-4-6-22(29)31-19/h4-8,10,13-14,21H,9,11-12H2,1-3H3,(H,30,36)/t13-,14+,21+/m1/s1
InChIKeyMDCLFYDEBSZZHL-YPENRWOSSA-N
MW575.88 g/mol
LogP4.33
Rot. Bonds4

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

(6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 167248616) has the molecular formula C26H25Cl3N6O3 and a molecular weight of 575.88 g/mol. Its IUPAC name is (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

Molecular Properties

Compound Name(6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
PubChem CID167248616
Molecular FormulaC26H25Cl3N6O3
Molecular Weight575.88 g/mol
Exact Mass574.11
IUPAC Name(6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@@H]1CN([C@@H](C)c2cccc(Cl)n2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C26H25Cl3N6O3/c1-13-9-20-16(11-33(13)25(37)15-7-8-17(27)18(28)10-15)23-26(38)34(12-21(24(36)30-3)35(23)32-20)14(2)19-5-4-6-22(29)31-19/h4-8,10,13-14,21H,9,11-12H2,1-3H3,(H,30,36)/t13-,14+,21+/m1/s1
InChIKeyMDCLFYDEBSZZHL-YPENRWOSSA-N
XLogP4.33
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The IUPAC name of (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 167248616) is (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.
What is the SMILES notation for (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The canonical SMILES for (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-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)c2cccc(Cl)n2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3.
What is the InChIKey of (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The InChIKey is MDCLFYDEBSZZHL-YPENRWOSSA-N. The full InChI is InChI=1S/C26H25Cl3N6O3/c1-13-9-20-16(11-33(13)25(37)15-7-8-17(27)18(28)10-15)23-26(38)34(12-21(24(36)30-3)35(23)32-20)14(2)19-5-4-6-22(29)31-19/h4-8,10,13-14,21H,9,11-12H2,1-3H3,(H,30,36)/t13-,14+,21+/m1/s1.
What are the key properties of (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
(6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 575.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11R)-4-[(1S)-1-(6-chloro-2-pyridinyl)ethyl]-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 167248616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).