(2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate

C23H18Cl2N4O4 — CID 90857911

IUPAC(2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
SMILESCc1c(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)OCc3ccccc3Cl)C2)ccc(C#N)c1Cl
InChIInChI=1S/C23H18Cl2N4O4/c1-12-17(7-6-13(9-26)19(12)25)29-21(30)20-18-8-15(28(20)22(29)31)10-27(18)23(32)33-11-14-4-2-3-5-16(14)24/h2-7,15,18,30H,8,10-11H2,1H3/t15-,18-/m0/s1
InChIKeyWZZZELGPVKGGIP-YJBOKZPZSA-N
MW485.33 g/mol
LogP4.47
Rot. Bonds3

About (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate

(2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate (PubChem CID 90857911) has the molecular formula C23H18Cl2N4O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
PubChem CID90857911
Molecular FormulaC23H18Cl2N4O4
Molecular Weight485.33 g/mol
Exact Mass484.07
IUPAC Name(2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
SMILESCc1c(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)OCc3ccccc3Cl)C2)ccc(C#N)c1Cl
InChIInChI=1S/C23H18Cl2N4O4/c1-12-17(7-6-13(9-26)19(12)25)29-21(30)20-18-8-15(28(20)22(29)31)10-27(18)23(32)33-11-14-4-2-3-5-16(14)24/h2-7,15,18,30H,8,10-11H2,1H3/t15-,18-/m0/s1
InChIKeyWZZZELGPVKGGIP-YJBOKZPZSA-N
XLogP4.47
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

but-3-ynyl (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91538610
but-3-ynyl 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91299740
2-chloro-4-[(1S,7S)-5-hydroxy-8-(2-methylpropanoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91436872
(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91467217
(4-methoxyphenyl) (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91272809
2-chloro-4-[(1R)-8-[2-(4-chlorophenoxy)acetyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91326610
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91060130
2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91443622
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91449101
(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(cyclohexylmethyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 90889009
(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91149528
2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91384074

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate (CID 90857911) is (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate is Cc1c(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)OCc3ccccc3Cl)C2)ccc(C#N)c1Cl.
What is the InChIKey of (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?
The InChIKey is WZZZELGPVKGGIP-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4/c1-12-17(7-6-13(9-26)19(12)25)29-21(30)20-18-8-15(28(20)22(29)31)10-27(18)23(32)33-11-14-4-2-3-5-16(14)24/h2-7,15,18,30H,8,10-11H2,1H3/t15-,18-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?
(2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate has a molecular weight of 485.33 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate is sourced from PubChem (CID 90857911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).