(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C22H29NO3 — CID 98047471

IUPAC(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)[C@@H]1[C@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C22H29NO3/c24-20(18-14-1-2-15(17-6-16(14)17)19(18)21(25)26)23-10-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,11-19H,3-10H2,(H,23,24)(H,25,26)/t11?,12?,13?,14-,15+,16+,17+,18+,19-,22?/m0/s1
InChIKeyNXTNRLNDDVTLMM-DYKHCQQJSA-N
MW355.48 g/mol
LogP3.09
Rot. Bonds4

About (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98047471) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98047471
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)[C@@H]1[C@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C22H29NO3/c24-20(18-14-1-2-15(17-6-16(14)17)19(18)21(25)26)23-10-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,11-19H,3-10H2,(H,23,24)(H,25,26)/t11?,12?,13?,14-,15+,16+,17+,18+,19-,22?/m0/s1
InChIKeyNXTNRLNDDVTLMM-DYKHCQQJSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.09
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,7R)-7-(1-adamantylmethylcarbamoyl)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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98047471) is (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)[C@@H]1[C@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is NXTNRLNDDVTLMM-DYKHCQQJSA-N. The full InChI is InChI=1S/C22H29NO3/c24-20(18-14-1-2-15(17-6-16(14)17)19(18)21(25)26)23-10-22-7-11-3-12(8-22)5-13(4-11)9-22/h1-2,11-19H,3-10H2,(H,23,24)(H,25,26)/t11?,12?,13?,14-,15+,16+,17+,18+,19-,22?/m0/s1.
What are the key properties of (1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 3.09, 4 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,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98047471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).