4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C16H25N3O4 — CID 122023987

IUPAC4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)NC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C16H25N3O4/c1-18-9-13-12(14(18)20)3-2-8-19(13)16(23)17-11-6-4-10(5-7-11)15(21)22/h10-13H,2-9H2,1H3,(H,17,23)(H,21,22)/t10?,11?,12-,13-/m1/s1
InChIKeyJDPVWODALUYBRM-FIYWTHMPSA-N
MW323.39 g/mol
LogP0.89
Rot. Bonds2

About 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023987) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023987
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)NC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C16H25N3O4/c1-18-9-13-12(14(18)20)3-2-8-19(13)16(23)17-11-6-4-10(5-7-11)15(21)22/h10-13H,2-9H2,1H3,(H,17,23)(H,21,22)/t10?,11?,12-,13-/m1/s1
InChIKeyJDPVWODALUYBRM-FIYWTHMPSA-N
XLogP0.89
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-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

Related Compounds

4-[(2-cyclobutylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024853
cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066963
(4aR,7aS)-6-methyl-N-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 167805475
4-[[2-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023503
(2R)-1-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64667644
1-(cyclopropylcarbamoyl)piperidine-2-carboxylic acid
CID 61187930
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
(2R)-1-[(1-methylpiperidin-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922873
4-[[3-(oxolan-2-yl)morpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023964
4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230156
4-[(3,4-dimethyl-5-oxopiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024037
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025053

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023987) is 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is CN1C[C@@H]2[C@@H](CCCN2C(=O)NC2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JDPVWODALUYBRM-FIYWTHMPSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-18-9-13-12(14(18)20)3-2-8-19(13)16(23)17-11-6-4-10(5-7-11)15(21)22/h10-13H,2-9H2,1H3,(H,17,23)(H,21,22)/t10?,11?,12-,13-/m1/s1.
What are the key properties of 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).