1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid

C21H31N3O3 — CID 136552707

IUPAC1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid
SMILESCN(Cc1cccnc1)CC1CCN(C(=O)C2(C(=O)O)CCCCCC2)C1
InChIInChI=1S/C21H31N3O3/c1-23(14-17-7-6-11-22-13-17)15-18-8-12-24(16-18)19(25)21(20(26)27)9-4-2-3-5-10-21/h6-7,11,13,18H,2-5,8-10,12,14-16H2,1H3,(H,26,27)
InChIKeyKVEUGRQKQYWLTL-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.79
Rot. Bonds6

About 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid

1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid (PubChem CID 136552707) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid
PubChem CID136552707
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid
SMILESCN(Cc1cccnc1)CC1CCN(C(=O)C2(C(=O)O)CCCCCC2)C1
InChIInChI=1S/C21H31N3O3/c1-23(14-17-7-6-11-22-13-17)15-18-8-12-24(16-18)19(25)21(20(26)27)9-4-2-3-5-10-21/h6-7,11,13,18H,2-5,8-10,12,14-16H2,1H3,(H,26,27)
InChIKeyKVEUGRQKQYWLTL-UHFFFAOYSA-N
XLogP2.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-methyl-3-pyridinyl)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 129342529
N-cyclopent-3-en-1-yl-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 128997042
3-methoxy-1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 128997268
(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-N-(1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 129400820
(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one
CID 129401051
2-(furan-3-yl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129400998
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 128997041
(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 128970177
2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401008
(3-methyl-1,2-oxazol-5-yl)-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 129400971

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid (CID 136552707) is 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid is CN(Cc1cccnc1)CC1CCN(C(=O)C2(C(=O)O)CCCCCC2)C1.
What is the InChIKey of 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid?
The InChIKey is KVEUGRQKQYWLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23(14-17-7-6-11-22-13-17)15-18-8-12-24(16-18)19(25)21(20(26)27)9-4-2-3-5-10-21/h6-7,11,13,18H,2-5,8-10,12,14-16H2,1H3,(H,26,27).
What are the key properties of 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid?
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 136552707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).