4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile

C27H32N4O2 — CID 139513054

IUPAC4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)N(CC(O)CN3CCc4ccccc4C3)[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C27H32N4O2/c28-15-20-9-11-21(12-10-20)16-30-25-7-3-4-8-26(25)31(27(30)33)19-24(32)18-29-14-13-22-5-1-2-6-23(22)17-29/h1-2,5-6,9-12,24-26,32H,3-4,7-8,13-14,16-19H2/t24?,25-,26-/m1/s1
InChIKeyWSTWPTNDGQBTIK-KPRFIHOGSA-N
MW444.58 g/mol
LogP3.53
Rot. Bonds6

About 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile

4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile (PubChem CID 139513054) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile
PubChem CID139513054
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)N(CC(O)CN3CCc4ccccc4C3)[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C27H32N4O2/c28-15-20-9-11-21(12-10-20)16-30-25-7-3-4-8-26(25)31(27(30)33)19-24(32)18-29-14-13-22-5-1-2-6-23(22)17-29/h1-2,5-6,9-12,24-26,32H,3-4,7-8,13-14,16-19H2/t24?,25-,26-/m1/s1
InChIKeyWSTWPTNDGQBTIK-KPRFIHOGSA-N
XLogP3.53
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile (CID 139513054) is 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)N(CC(O)CN3CCc4ccccc4C3)[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is WSTWPTNDGQBTIK-KPRFIHOGSA-N. The full InChI is InChI=1S/C27H32N4O2/c28-15-20-9-11-21(12-10-20)16-30-25-7-3-4-8-26(25)31(27(30)33)19-24(32)18-29-14-13-22-5-1-2-6-23(22)17-29/h1-2,5-6,9-12,24-26,32H,3-4,7-8,13-14,16-19H2/t24?,25-,26-/m1/s1.
What are the key properties of 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile?
4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 444.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,7aR)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 139513054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).