1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol

C29H31N3O2 — CID 10479087

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol
SMILESOC(COc1cccc2cnccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O2/c33-26(22-34-28-13-7-12-25-20-30-15-14-27(25)28)21-31-16-18-32(19-17-31)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-15,20,26,29,33H,16-19,21-22H2
InChIKeyVTMYSQYPVDIAEB-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.38
Rot. Bonds8

About 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol (PubChem CID 10479087) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol
PubChem CID10479087
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol
SMILESOC(COc1cccc2cnccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O2/c33-26(22-34-28-13-7-12-25-20-30-15-14-27(25)28)21-31-16-18-32(19-17-31)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-15,20,26,29,33H,16-19,21-22H2
InChIKeyVTMYSQYPVDIAEB-UHFFFAOYSA-N
XLogP4.38
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

GlyTouCan:G06891UD
CID 3036703
1-(Naphthalen-2-yloxy)-3-[(pyridin-3-ylmethyl)-amino]-propan-2-ol
CID 24747129
5-(4-Phenoxybutoxy)isoquinoline
CID 45271233
MS 073
CID 131119
4-(Diphenylmethyl)-alpha-((quinolinyloxy)methyl)-1-piperazinoethanol
CID 195634
(2R)-1-{4-[(1aR,6r,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol
CID 406793
1-(4-Benzhydrylpiperazin-1-yl)-3-quinolin-5-yloxypropan-2-ol
CID 9933633
2-(2-Isoquinolin-7-yloxyethyl)quinoline
CID 24946059
2-(3-((3-(Isoquinolin-5-ylamino)pyrrolidin-1-yl)methyl)phenoxy)ethanol
CID 25008327
(R)-2-(3-((3-(isoquinolin-5-ylamino)pyrrolidin-1-yl)methyl)phenoxy)ethanol
CID 44537934
(NE)-N-[2-isoquinolin-3-yl-6-(2-methoxyethoxy)chromen-4-ylidene]hydroxylamine
CID 136503366
6-Quinuclidinemethanol, 3-ethylidene-alpha-(6-(2-hydroxyethoxy)-4-quinolyl)-
CID 5351480

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol (CID 10479087) is 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol is OC(COc1cccc2cnccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol?
The InChIKey is VTMYSQYPVDIAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c33-26(22-34-28-13-7-12-25-20-30-15-14-27(25)28)21-31-16-18-32(19-17-31)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-15,20,26,29,33H,16-19,21-22H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol has a molecular weight of 453.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-isoquinolin-5-yloxypropan-2-ol is sourced from PubChem (CID 10479087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).