1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone

C32H36N4O3 — CID 86729287

IUPAC1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1
InChIInChI=1S/C32H36N4O3/c1-23(37)35-15-12-28(13-16-35)36-22-33-31-10-9-26(18-32(31)36)25-7-4-8-30(17-25)39-21-29(38)20-34-14-11-24-5-2-3-6-27(24)19-34/h2-10,17-18,22,28-29,38H,11-16,19-21H2,1H3
InChIKeyYSZKBGBAWIFLKC-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.68
Rot. Bonds7

About 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone

1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 86729287) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone
PubChem CID86729287
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1
InChIInChI=1S/C32H36N4O3/c1-23(37)35-15-12-28(13-16-35)36-22-33-31-10-9-26(18-32(31)36)25-7-4-8-30(17-25)39-21-29(38)20-34-14-11-24-5-2-3-6-27(24)19-34/h2-10,17-18,22,28-29,38H,11-16,19-21H2,1H3
InChIKeyYSZKBGBAWIFLKC-UHFFFAOYSA-N
XLogP4.68
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone (CID 86729287) is 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.
What is the InChIKey of 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is YSZKBGBAWIFLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-23(37)35-15-12-28(13-16-35)36-22-33-31-10-9-26(18-32(31)36)25-7-4-8-30(17-25)39-21-29(38)20-34-14-11-24-5-2-3-6-27(24)19-34/h2-10,17-18,22,28-29,38H,11-16,19-21H2,1H3.
What are the key properties of 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 524.67 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86729287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).