(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C20H21NO3 — CID 98269795

IUPAC(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@H]23)[C@@H]1C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO3/c22-19(21-12-5-4-10-2-1-3-11(10)8-12)17-13-6-7-14(16-9-15(13)16)18(17)20(23)24/h4-8,13-18H,1-3,9H2,(H,21,22)(H,23,24)/t13-,14+,15+,16+,17-,18-/m0/s1
InChIKeyXEWYGWDVCSWDJS-ZDRBWGSPSA-N
MW323.39 g/mol
LogP2.88
Rot. Bonds3

About (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98269795) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98269795
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@H]23)[C@@H]1C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO3/c22-19(21-12-5-4-10-2-1-3-11(10)8-12)17-13-6-7-14(16-9-15(13)16)18(17)20(23)24/h4-8,13-18H,1-3,9H2,(H,21,22)(H,23,24)/t13-,14+,15+,16+,17-,18-/m0/s1
InChIKeyXEWYGWDVCSWDJS-ZDRBWGSPSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-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

(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124553066
(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140554
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269766
(1S,2S,4S,5R,6S,7S)-7-[(3,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188255
(1S,2S,4S,5R,6S,7S)-7-[(3-acetylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98236239
7-[(3-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 5337762
(1S,2S,4R,5S,6R,7R)-7-[(4-methoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124775757
(1R,2S,4S,5R,6S,7R)-7-[(4-ethylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98188845
(1S,2R,4R,5S,6R,7R)-7-[[4-(4-methylphenoxy)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124763086
(1S,2R,4R,5S,6R,7R)-7-[(4-ethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124714933
2-N-(2,3-dihydro-1H-inden-5-yl)cyclobutane-1,2-dicarboxamide
CID 122134376

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98269795) is (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is O=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@H]23)[C@@H]1C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is XEWYGWDVCSWDJS-ZDRBWGSPSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(21-12-5-4-10-2-1-3-11(10)8-12)17-13-6-7-14(16-9-15(13)16)18(17)20(23)24/h4-8,13-18H,1-3,9H2,(H,21,22)(H,23,24)/t13-,14+,15+,16+,17-,18-/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98269795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).