(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

C17H22N2O4 — CID 120953298

IUPAC(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc3c([nH]c2=O)CCCCC3)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-10-8-19(9-13(10)17(22)23)16(21)12-7-11-5-3-2-4-6-14(11)18-15(12)20/h7,10,13H,2-6,8-9H2,1H3,(H,18,20)(H,22,23)/t10-,13-/m1/s1
InChIKeyAGEPGAIPFHJELR-ZWNOBZJWSA-N
MW318.37 g/mol
LogP1.44
Rot. Bonds2

About (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953298) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120953298
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc3c([nH]c2=O)CCCCC3)C[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-10-8-19(9-13(10)17(22)23)16(21)12-7-11-5-3-2-4-6-14(11)18-15(12)20/h7,10,13H,2-6,8-9H2,1H3,(H,18,20)(H,22,23)/t10-,13-/m1/s1
InChIKeyAGEPGAIPFHJELR-ZWNOBZJWSA-N
XLogP1.44
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72910311
6-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122113487
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-[(3R)-3-aminopyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119412958
3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 72912934
3-(1,4-diazepane-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119418144
(6S)-1-acetyl-4-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125011136
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-phenylbenzoyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 45233480
3-cyclobutyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 166284807
3-(2-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
CID 119473139
3-[3-(3-methoxyphenyl)piperazine-1-carbonyl]-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridin-2-one
CID 167745798

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 120953298) is (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cc3c([nH]c2=O)CCCCC3)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AGEPGAIPFHJELR-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10-8-19(9-13(10)17(22)23)16(21)12-7-11-5-3-2-4-6-14(11)18-15(12)20/h7,10,13H,2-6,8-9H2,1H3,(H,18,20)(H,22,23)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).