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

C29H29Cl2N9O3 — CID 167248646

IUPAC(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)c2ccc(-c3nnnn3C)cc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C29H29Cl2N9O3/c1-15-11-23-20(13-38(15)28(42)19-9-10-21(30)22(31)12-19)25-29(43)39(14-24(27(41)32-3)40(25)34-23)16(2)17-5-7-18(8-6-17)26-33-35-36-37(26)4/h5-10,12,15-16,24H,11,13-14H2,1-4H3,(H,32,41)/t15-,16?,24+/m1/s1
InChIKeyLGFUAZWXDXPXJJ-UFGRBNTRSA-N
MW622.52 g/mol
LogP3.47
Rot. Bonds5

About (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-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-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 167248646) has the molecular formula C29H29Cl2N9O3 and a molecular weight of 622.52 g/mol. Its IUPAC name is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-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-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
PubChem CID167248646
Molecular FormulaC29H29Cl2N9O3
Molecular Weight622.52 g/mol
Exact Mass621.18
IUPAC Name(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)c2ccc(-c3nnnn3C)cc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C29H29Cl2N9O3/c1-15-11-23-20(13-38(15)28(42)19-9-10-21(30)22(31)12-19)25-29(43)39(14-24(27(41)32-3)40(25)34-23)16(2)17-5-7-18(8-6-17)26-33-35-36-37(26)4/h5-10,12,15-16,24H,11,13-14H2,1-4H3,(H,32,41)/t15-,16?,24+/m1/s1
InChIKeyLGFUAZWXDXPXJJ-UFGRBNTRSA-N
XLogP3.47
TPSA131.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide with MolForge

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Related Compounds

(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248782
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248934
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248817
(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
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249031
(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 175774467
(6S,11R)-12-[4-chloro-3-(trifluoromethoxy)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248950
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249035
(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249086
(6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248593
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-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-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 167248646) is (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-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)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-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-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-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(C)c2ccc(-c3nnnn3C)cc2)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-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?
The InChIKey is LGFUAZWXDXPXJJ-UFGRBNTRSA-N. The full InChI is InChI=1S/C29H29Cl2N9O3/c1-15-11-23-20(13-38(15)28(42)19-9-10-21(30)22(31)12-19)25-29(43)39(14-24(27(41)32-3)40(25)34-23)16(2)17-5-7-18(8-6-17)26-33-35-36-37(26)4/h5-10,12,15-16,24H,11,13-14H2,1-4H3,(H,32,41)/t15-,16?,24+/m1/s1.
What are the key properties of (6S,11R)-12-(3,4-dichlorobenzoyl)-N,11-dimethyl-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-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-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 622.52 g/mol, XLogP of 3.47, 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-4-[1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 167248646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).