(1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

C30H29NO4 — CID 101050175

IUPAC(1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
SMILESCOc1ccccc1CC(=O)N1C[C@@H]2[C@]3(c4ccccc4)CC[C@@H](c4ccccc43)[C@]2(C(=O)O)C1
InChIInChI=1S/C30H29NO4/c1-35-25-14-8-5-9-20(25)17-27(32)31-18-26-29(21-10-3-2-4-11-21)16-15-24(30(26,19-31)28(33)34)22-12-6-7-13-23(22)29/h2-14,24,26H,15-19H2,1H3,(H,33,34)/t24-,26+,29-,30+/m0/s1
InChIKeyYNVNBYQNUVLYTR-XLHWADJHSA-N
MW467.57 g/mol
LogP4.64
Rot. Bonds5

About (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

(1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (PubChem CID 101050175) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

Compound Name(1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
PubChem CID101050175
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name(1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
SMILESCOc1ccccc1CC(=O)N1C[C@@H]2[C@]3(c4ccccc4)CC[C@@H](c4ccccc43)[C@]2(C(=O)O)C1
InChIInChI=1S/C30H29NO4/c1-35-25-14-8-5-9-20(25)17-27(32)31-18-26-29(21-10-3-2-4-11-21)16-15-24(30(26,19-31)28(33)34)22-12-6-7-13-23(22)29/h2-14,24,26H,15-19H2,1H3,(H,33,34)/t24-,26+,29-,30+/m0/s1
InChIKeyYNVNBYQNUVLYTR-XLHWADJHSA-N
XLogP4.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid 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

(1R,8R,9R,13R)-N-methoxy-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
CID 10505435
(1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
CID 10600744
methyl (1R,8R,9R,13R)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 10529197
2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
CID 57239017
(1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
CID 142631309
10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
CID 139811262
methyl 11-benzyl-1-(4-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890037
2-[[10-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl]methyl]propanedioic acid
CID 139811237
1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 67714344
methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890055
methyl 1-(2,4-dichlorophenyl)-11-[2-(2-methoxyphenyl)prop-2-enoyl]-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139941647
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The IUPAC name of (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (CID 101050175) is (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.
What is the SMILES notation for (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The canonical SMILES for (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is COc1ccccc1CC(=O)N1C[C@@H]2[C@]3(c4ccccc4)CC[C@@H](c4ccccc43)[C@]2(C(=O)O)C1.
What is the InChIKey of (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The InChIKey is YNVNBYQNUVLYTR-XLHWADJHSA-N. The full InChI is InChI=1S/C30H29NO4/c1-35-25-14-8-5-9-20(25)17-27(32)31-18-26-29(21-10-3-2-4-11-21)16-15-24(30(26,19-31)28(33)34)22-12-6-7-13-23(22)29/h2-14,24,26H,15-19H2,1H3,(H,33,34)/t24-,26+,29-,30+/m0/s1.
What are the key properties of (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
(1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,13R)-11-[2-(2-methoxyphenyl)acetyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 101050175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).