(2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid

C24H34N2O4 — CID 69473515

IUPAC(2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H34N2O4/c27-22(25-14-8-13-21(25)24(29)30)19-15-18-11-6-1-2-7-12-20(18)26(23(19)28)16-17-9-4-3-5-10-17/h15,17,21H,1-14,16H2,(H,29,30)/t21-/m0/s1
InChIKeyFSQVDMKPUHRSNH-NRFANRHFSA-N
MW414.55 g/mol
LogP3.78
Rot. Bonds4

About (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69473515) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID69473515
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name(2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C24H34N2O4/c27-22(25-14-8-13-21(25)24(29)30)19-15-18-11-6-1-2-7-12-20(18)26(23(19)28)16-17-9-4-3-5-10-17/h15,17,21H,1-14,16H2,(H,29,30)/t21-/m0/s1
InChIKeyFSQVDMKPUHRSNH-NRFANRHFSA-N
XLogP3.78
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-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 (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 69473515) is (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FSQVDMKPUHRSNH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H34N2O4/c27-22(25-14-8-13-21(25)24(29)30)19-15-18-11-6-1-2-7-12-20(18)26(23(19)28)16-17-9-4-3-5-10-17/h15,17,21H,1-14,16H2,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69473515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).