(5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C19H22N4O3 — CID 100662612

IUPAC(5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(N2C[C@H](NC(=O)[C@H]3CCc4nc[nH]c4C3)CC2=O)c1
InChIInChI=1S/C19H22N4O3/c1-26-15-4-2-3-14(9-15)23-10-13(8-18(23)24)22-19(25)12-5-6-16-17(7-12)21-11-20-16/h2-4,9,11-13H,5-8,10H2,1H3,(H,20,21)(H,22,25)/t12-,13+/m0/s1
InChIKeyYTTADVSWWKVFCX-QWHCGFSZSA-N
MW354.41 g/mol
LogP1.44
Rot. Bonds4

About (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 100662612) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID100662612
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(N2C[C@H](NC(=O)[C@H]3CCc4nc[nH]c4C3)CC2=O)c1
InChIInChI=1S/C19H22N4O3/c1-26-15-4-2-3-14(9-15)23-10-13(8-18(23)24)22-19(25)12-5-6-16-17(7-12)21-11-20-16/h2-4,9,11-13H,5-8,10H2,1H3,(H,20,21)(H,22,25)/t12-,13+/m0/s1
InChIKeyYTTADVSWWKVFCX-QWHCGFSZSA-N
XLogP1.44
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 100662612) is (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is COc1cccc(N2C[C@H](NC(=O)[C@H]3CCc4nc[nH]c4C3)CC2=O)c1.
What is the InChIKey of (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is YTTADVSWWKVFCX-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-15-4-2-3-14(9-15)23-10-13(8-18(23)24)22-19(25)12-5-6-16-17(7-12)21-11-20-16/h2-4,9,11-13H,5-8,10H2,1H3,(H,20,21)(H,22,25)/t12-,13+/m0/s1.
What are the key properties of (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100662612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).