3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

C20H26N2O4 — CID 166284807

IUPAC3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc2c([nH]c1=O)CCCCC2)N1CCC(C(=O)O)(C2CCC2)C1
InChIInChI=1S/C20H26N2O4/c23-17-15(11-13-5-2-1-3-8-16(13)21-17)18(24)22-10-9-20(12-22,19(25)26)14-6-4-7-14/h11,14H,1-10,12H2,(H,21,23)(H,25,26)
InChIKeyKMKPVAKHMFHKLU-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.36
Rot. Bonds3

About 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 166284807) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID166284807
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc2c([nH]c1=O)CCCCC2)N1CCC(C(=O)O)(C2CCC2)C1
InChIInChI=1S/C20H26N2O4/c23-17-15(11-13-5-2-1-3-8-16(13)21-17)18(24)22-10-9-20(12-22,19(25)26)14-6-4-7-14/h11,14H,1-10,12H2,(H,21,23)(H,25,26)
InChIKeyKMKPVAKHMFHKLU-UHFFFAOYSA-N
XLogP2.36
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one;hydrochloride
CID 120814125
3-[3-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 167748261
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119412958
(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120953298
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 120657667
3-(1,4-diazepane-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119418144
3-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 45233480
3-[(3S)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 97139078
(5S)-9-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95712680
6-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122113487
3-[(3S,4R)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 163312594
2-(2-morpholin-4-ylethyl)-7-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175640827

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 166284807) is 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is O=C(c1cc2c([nH]c1=O)CCCCC2)N1CCC(C(=O)O)(C2CCC2)C1.
What is the InChIKey of 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KMKPVAKHMFHKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c23-17-15(11-13-5-2-1-3-8-16(13)21-17)18(24)22-10-9-20(12-22,19(25)26)14-6-4-7-14/h11,14H,1-10,12H2,(H,21,23)(H,25,26).
What are the key properties of 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166284807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).