1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one

C27H29N3O2 — CID 165112658

IUPAC1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
SMILESCc1ccc(Cn2c(=O)n(C[C@@H](O)CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C27H29N3O2/c1-20-10-12-21(13-11-20)16-29-25-8-4-5-9-26(25)30(27(29)32)19-24(31)18-28-15-14-22-6-2-3-7-23(22)17-28/h2-13,24,31H,14-19H2,1H3/t24-/m0/s1
InChIKeyHBNOWLIJWDQXCK-DEOSSOPVSA-N
MW427.55 g/mol
LogP3.58
Rot. Bonds6

About 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one

1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one (PubChem CID 165112658) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
PubChem CID165112658
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
SMILESCc1ccc(Cn2c(=O)n(C[C@@H](O)CN3CCc4ccccc4C3)c3ccccc32)cc1
InChIInChI=1S/C27H29N3O2/c1-20-10-12-21(13-11-20)16-29-25-8-4-5-9-26(25)30(27(29)32)19-24(31)18-28-15-14-22-6-2-3-7-23(22)17-28/h2-13,24,31H,14-19H2,1H3/t24-/m0/s1
InChIKeyHBNOWLIJWDQXCK-DEOSSOPVSA-N
XLogP3.58
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one with MolForge

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Related Compounds

US11365205, Example 97
CID 139527253
US11365205, Example 81
CID 139511485
US11365205, Example 33
CID 139513107
US11365205, Example 93
CID 139513356
US11365205, Example 89
CID 139526819
US11365205, Example 90
CID 139526828
US11365205, Example 86
CID 139526861
US11365205, Example 87
CID 139526863
US11365205, Example 3
CID 139527146
5-[(2R)-3-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1991514
US11485731, Example 2B
CID 142428204
1,3-bis((3-(4-(diphenylmethyl)piperazin-1-yl)-2-hydroxypropyl))-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 129896816

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
The IUPAC name of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one (CID 165112658) is 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
The canonical SMILES for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one is Cc1ccc(Cn2c(=O)n(C[C@@H](O)CN3CCc4ccccc4C3)c3ccccc32)cc1.
What is the InChIKey of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
The InChIKey is HBNOWLIJWDQXCK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-10-12-21(13-11-20)16-29-25-8-4-5-9-26(25)30(27(29)32)19-24(31)18-28-15-14-22-6-2-3-7-23(22)17-28/h2-13,24,31H,14-19H2,1H3/t24-/m0/s1.
What are the key properties of 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one has a molecular weight of 427.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one is sourced from PubChem (CID 165112658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).