N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide

C17H19N5O2 — CID 129246905

IUPACN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide
SMILESCOc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C#N)C3)c2)c1
InChIInChI=1S/C17H19N5O2/c1-24-15-4-2-3-14(7-15)22-10-16(20-12-22)17(23)19-8-13-5-6-21(9-13)11-18/h2-4,7,10,12-13H,5-6,8-9H2,1H3,(H,19,23)/t13-/m1/s1
InChIKeyMIIUXEYSUBINKP-CYBMUJFWSA-N
MW325.37 g/mol
LogP1.41
Rot. Bonds5

About N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide

N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide (PubChem CID 129246905) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide
PubChem CID129246905
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide
SMILESCOc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C#N)C3)c2)c1
InChIInChI=1S/C17H19N5O2/c1-24-15-4-2-3-14(7-15)22-10-16(20-12-22)17(23)19-8-13-5-6-21(9-13)11-18/h2-4,7,10,12-13H,5-6,8-9H2,1H3,(H,19,23)/t13-/m1/s1
InChIKeyMIIUXEYSUBINKP-CYBMUJFWSA-N
XLogP1.41
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide?
The IUPAC name of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide (CID 129246905) is N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide is COc1cccc(-n2cnc(C(=O)NC[C@H]3CCN(C#N)C3)c2)c1.
What is the InChIKey of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide?
The InChIKey is MIIUXEYSUBINKP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-24-15-4-2-3-14(7-15)22-10-16(20-12-22)17(23)19-8-13-5-6-21(9-13)11-18/h2-4,7,10,12-13H,5-6,8-9H2,1H3,(H,19,23)/t13-/m1/s1.
What are the key properties of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide?
N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1-(3-methoxyphenyl)imidazole-4-carboxamide is sourced from PubChem (CID 129246905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).