(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

C23H19ClN4O5 — CID 91272809

IUPAC(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
SMILESCOc1ccc(OC(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)cc1
InChIInChI=1S/C23H19ClN4O5/c1-12-17(8-3-13(10-25)19(12)24)28-21(29)20-18-9-14(27(20)22(28)30)11-26(18)23(31)33-16-6-4-15(32-2)5-7-16/h3-8,14,18,29H,9,11H2,1-2H3/t14-,18-/m0/s1
InChIKeyOUMSGNWXOPUXMP-KSSFIOAISA-N
MW466.88 g/mol
LogP3.69
Rot. Bonds3

About (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

(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 (PubChem CID 91272809) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91272809
Molecular FormulaC23H19ClN4O5
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC Name(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
SMILESCOc1ccc(OC(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)cc1
InChIInChI=1S/C23H19ClN4O5/c1-12-17(8-3-13(10-25)19(12)24)28-21(29)20-18-9-14(27(20)22(28)30)11-26(18)23(31)33-16-6-4-15(32-2)5-7-16/h3-8,14,18,29H,9,11H2,1-2H3/t14-,18-/m0/s1
InChIKeyOUMSGNWXOPUXMP-KSSFIOAISA-N
XLogP3.69
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
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-[(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-methoxyphenyl) (1S,7S)-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90888375
(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
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
(4-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
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
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
4-(3-chloro-4-cyano-2-methylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91339131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc(C#N)c(Cl)c4C)c(=O)n23)cc1.
What is the InChIKey of (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?
The InChIKey is OUMSGNWXOPUXMP-KSSFIOAISA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-12-17(8-3-13(10-25)19(12)24)28-21(29)20-18-9-14(27(20)22(28)30)11-26(18)23(31)33-16-6-4-15(32-2)5-7-16/h3-8,14,18,29H,9,11H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.88 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91272809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).