(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

C16H24N6O — CID 130383063

IUPAC(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCC1CC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)CN(C)C1
InChIInChI=1S/C16H24N6O/c1-12-5-14(8-20(2)6-12)22-9-15(18-11-22)19-16(23)13-3-4-21(7-13)10-17/h9,11-14H,3-8H2,1-2H3,(H,19,23)/t12?,13-,14?/m0/s1
InChIKeyBIJQLGVGDZXARR-MOKVOYLWSA-N
MW316.41 g/mol
LogP1.14
Rot. Bonds3

About (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 130383063) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID130383063
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCC1CC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)CN(C)C1
InChIInChI=1S/C16H24N6O/c1-12-5-14(8-20(2)6-12)22-9-15(18-11-22)19-16(23)13-3-4-21(7-13)10-17/h9,11-14H,3-8H2,1-2H3,(H,19,23)/t12?,13-,14?/m0/s1
InChIKeyBIJQLGVGDZXARR-MOKVOYLWSA-N
XLogP1.14
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364625
(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118980679
(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-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980441
3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
CID 118980660
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
1-cyano-N-[1-[2-cyano-5-[(3S)-oxolan-3-yl]oxyphenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118980842
1-cyano-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 118980548

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (CID 130383063) is (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is CC1CC(n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)CN(C)C1.
What is the InChIKey of (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is BIJQLGVGDZXARR-MOKVOYLWSA-N. The full InChI is InChI=1S/C16H24N6O/c1-12-5-14(8-20(2)6-12)22-9-15(18-11-22)19-16(23)13-3-4-21(7-13)10-17/h9,11-14H,3-8H2,1-2H3,(H,19,23)/t12?,13-,14?/m0/s1.
What are the key properties of (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 130383063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).