N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

C14H18N4O3 — CID 50952647

IUPACN-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCN1C[C@H](NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1CO
InChIInChI=1S/C14H18N4O3/c1-18-6-9(5-10(18)7-19)15-13(20)8-2-3-11-12(4-8)17-14(21)16-11/h2-4,9-10,19H,5-7H2,1H3,(H,15,20)(H2,16,17,21)/t9-,10+/m1/s1
InChIKeyDQTHEHNITICCKK-ZJUUUORDSA-N
MW290.32 g/mol
LogP-0.35
Rot. Bonds3

About N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide

N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 50952647) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID50952647
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCN1C[C@H](NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1CO
InChIInChI=1S/C14H18N4O3/c1-18-6-9(5-10(18)7-19)15-13(20)8-2-3-11-12(4-8)17-14(21)16-11/h2-4,9-10,19H,5-7H2,1H3,(H,15,20)(H2,16,17,21)/t9-,10+/m1/s1
InChIKeyDQTHEHNITICCKK-ZJUUUORDSA-N
XLogP-0.35
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (CID 50952647) is N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is CN1C[C@H](NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1CO.
What is the InChIKey of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is DQTHEHNITICCKK-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-18-6-9(5-10(18)7-19)15-13(20)8-2-3-11-12(4-8)17-14(21)16-11/h2-4,9-10,19H,5-7H2,1H3,(H,15,20)(H2,16,17,21)/t9-,10+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 290.32 g/mol, XLogP of -0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 50952647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).