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

C21H30N2O4 — CID 59718824

IUPAC2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C21H30N2O4/c24-19(25)13-22-20(26)17-12-16-10-6-1-2-7-11-18(16)23(21(17)27)14-15-8-4-3-5-9-15/h12,15H,1-11,13-14H2,(H,22,26)(H,24,25)
InChIKeyDZUXZMWQJXFBFP-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.90
Rot. Bonds5

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

2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 59718824) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID59718824
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C21H30N2O4/c24-19(25)13-22-20(26)17-12-16-10-6-1-2-7-11-18(16)23(21(17)27)14-15-8-4-3-5-9-15/h12,15H,1-11,13-14H2,(H,22,26)(H,24,25)
InChIKeyDZUXZMWQJXFBFP-UHFFFAOYSA-N
XLogP2.90
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 11697361
1-(cyclohexylmethyl)-N-[1-[2-hydroxyethyl(methyl)amino]-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 59718873
2-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid
CID 59718742
(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
CID 67520157
1-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 70689695
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid
CID 70689696
2-[[2-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid
CID 67520284
3,3,3-Trifluoropropyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
CID 59718751
2-Fluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
CID 59718855
3-[[1-(Cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4,4-trifluorobutanoic acid
CID 67519840
2,2,2-Trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
CID 67519867
Fluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
CID 67520201

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid (CID 59718824) is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is DZUXZMWQJXFBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-19(25)13-22-20(26)17-12-16-10-6-1-2-7-11-18(16)23(21(17)27)14-15-8-4-3-5-9-15/h12,15H,1-11,13-14H2,(H,22,26)(H,24,25).
What are the key properties of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 374.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 59718824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).