2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile

C26H25N3O — CID 56584022

IUPAC2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN(CCCO)C(c2ccccc2)c2ccccc2)cn2ccccc12
InChIInChI=1S/C26H25N3O/c27-18-24-23(19-28-15-8-7-14-25(24)28)20-29(16-9-17-30)26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-8,10-15,19,26,30H,9,16-17,20H2
InChIKeyMVVPJSUMXAMLHU-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.78
Rot. Bonds8

About 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile

2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile (PubChem CID 56584022) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile
PubChem CID56584022
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN(CCCO)C(c2ccccc2)c2ccccc2)cn2ccccc12
InChIInChI=1S/C26H25N3O/c27-18-24-23(19-28-15-8-7-14-25(24)28)20-29(16-9-17-30)26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-8,10-15,19,26,30H,9,16-17,20H2
InChIKeyMVVPJSUMXAMLHU-UHFFFAOYSA-N
XLogP4.78
TPSA51.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile (CID 56584022) is 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile is N#Cc1c(CN(CCCO)C(c2ccccc2)c2ccccc2)cn2ccccc12.
What is the InChIKey of 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile?
The InChIKey is MVVPJSUMXAMLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c27-18-24-23(19-28-15-8-7-14-25(24)28)20-29(16-9-17-30)26(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-8,10-15,19,26,30H,9,16-17,20H2.
What are the key properties of 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile?
2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzhydryl(3-hydroxypropyl)amino]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 56584022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).