(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

C29H42N12O2 — CID 161495808

IUPAC(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCN1CCC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)C1.CN1CCCC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)C1
InChIInChI=1S/C15H22N6O.C14H20N6O/c1-19-5-2-3-13(8-19)21-9-14(17-11-21)18-15(22)12-4-6-20(7-12)10-16;1-18-4-3-12(7-18)20-8-13(16-10-20)17-14(21)11-2-5-19(6-11)9-15/h9,11-13H,2-8H2,1H3,(H,18,22);8,10-12H,2-7H2,1H3,(H,17,21)/t12-,13?;11-,12?/m00/s1
InChIKeyWGEMAFQKEDWJQS-VLUUVAMHSA-N
MW590.74 g/mol
LogP1.39
Rot. Bonds6

About (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 161495808) has the molecular formula C29H42N12O2 and a molecular weight of 590.74 g/mol. Its IUPAC name is (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID161495808
Molecular FormulaC29H42N12O2
Molecular Weight590.74 g/mol
Exact Mass590.36
IUPAC Name(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCN1CCC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)C1.CN1CCCC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)C1
InChIInChI=1S/C15H22N6O.C14H20N6O/c1-19-5-2-3-13(8-19)21-9-14(17-11-21)18-15(22)12-4-6-20(7-12)10-16;1-18-4-3-12(7-18)20-8-13(16-10-20)17-14(21)11-2-5-19(6-11)9-15/h9,11-13H,2-8H2,1H3,(H,18,22);8,10-12H,2-7H2,1H3,(H,17,21)/t12-,13?;11-,12?/m00/s1
InChIKeyWGEMAFQKEDWJQS-VLUUVAMHSA-N
XLogP1.39
TPSA154.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130383063
N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
CID 118981254
(3S)-1-cyano-N-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118981155
1-(1-methylpyrrolidin-3-yl)imidazole-4-carboxylic acid
CID 130481802
(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118980679
(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364625
(3S)-1-cyano-N-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364554
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
1-cyano-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 118980548
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
1-cyano-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980441
3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
CID 118980660

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (CID 161495808) is (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is CN1CCC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)C1.CN1CCCC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)C1.
What is the InChIKey of (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is WGEMAFQKEDWJQS-VLUUVAMHSA-N. The full InChI is InChI=1S/C15H22N6O.C14H20N6O/c1-19-5-2-3-13(8-19)21-9-14(17-11-21)18-15(22)12-4-6-20(7-12)10-16;1-18-4-3-12(7-18)20-8-13(16-10-20)17-14(21)11-2-5-19(6-11)9-15/h9,11-13H,2-8H2,1H3,(H,18,22);8,10-12H,2-7H2,1H3,(H,17,21)/t12-,13?;11-,12?/m00/s1.
What are the key properties of (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 590.74 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 161495808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).