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

C25H36N2O4 — CID 70689695

IUPAC1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C25H36N2O4/c28-22(26-25(24(30)31)14-8-9-15-25)20-16-19-12-6-1-2-7-13-21(19)27(23(20)29)17-18-10-4-3-5-11-18/h16,18H,1-15,17H2,(H,26,28)(H,30,31)
InChIKeyGJRWDZXBDAHESD-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.21
Rot. Bonds5

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

1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 70689695) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID70689695
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C25H36N2O4/c28-22(26-25(24(30)31)14-8-9-15-25)20-16-19-12-6-1-2-7-13-21(19)27(23(20)29)17-18-10-4-3-5-11-18/h16,18H,1-15,17H2,(H,26,28)(H,30,31)
InChIKeyGJRWDZXBDAHESD-UHFFFAOYSA-N
XLogP4.21
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-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 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 70689695) is 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GJRWDZXBDAHESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c28-22(26-25(24(30)31)14-8-9-15-25)20-16-19-12-6-1-2-7-13-21(19)27(23(20)29)17-18-10-4-3-5-11-18/h16,18H,1-15,17H2,(H,26,28)(H,30,31).
What are the key properties of 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 428.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70689695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).