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

C27H29N3O2 — CID 139526863

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one
SMILESCc1ccccc1Cn1c(=O)n(CC(O)CN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C27H29N3O2/c1-20-8-2-3-10-22(20)17-29-25-12-6-7-13-26(25)30(27(29)32)19-24(31)18-28-15-14-21-9-4-5-11-23(21)16-28/h2-13,24,31H,14-19H2,1H3
InChIKeyKKOTWRPPUAESJB-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.58
Rot. Bonds6

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one (PubChem CID 139526863) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one
PubChem CID139526863
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one
SMILESCc1ccccc1Cn1c(=O)n(CC(O)CN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C27H29N3O2/c1-20-8-2-3-10-22(20)17-29-25-12-6-7-13-26(25)30(27(29)32)19-24(31)18-28-15-14-21-9-4-5-11-23(21)16-28/h2-13,24,31H,14-19H2,1H3
InChIKeyKKOTWRPPUAESJB-UHFFFAOYSA-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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one with MolForge

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Related Compounds

1-Ethyl-3-((2R,6S,9aR)-6-phenyl-octahydro-quinolizin-2-yl)-1,3-dihydro-benzoimidazol-2-one
CID 10407144
1-Ethyl-3-((2S,6S,9aR)-6-phenyl-octahydro-quinolizin-2-yl)-1,3-dihydro-benzoimidazol-2-one
CID 44297697
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886168
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one
CID 76684828
US11365205, Example 97
CID 139527253
5-[3-(4-Benzylpiperazin-1-yl)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3608938
1-(2,3-dihydroxypropyl)-6,6-dimethyl-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one
CID 90469374
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylurea
CID 38886171
US11365205, Example 33
CID 139513107
US11365205, Example 93
CID 139513356
US11365205, Example 89
CID 139526819
US11365205, Example 90
CID 139526828

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one (CID 139526863) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one is Cc1ccccc1Cn1c(=O)n(CC(O)CN2CCc3ccccc3C2)c2ccccc21.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one?
The InChIKey is KKOTWRPPUAESJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-8-2-3-10-22(20)17-29-25-12-6-7-13-26(25)30(27(29)32)19-24(31)18-28-15-14-21-9-4-5-11-23(21)16-28/h2-13,24,31H,14-19H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methylphenyl)methyl]benzimidazol-2-one is sourced from PubChem (CID 139526863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).