1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C25H35N3O — CID 90335449

IUPAC1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCCC2)c1
InChIInChI=1S/C25H35N3O/c1-27(24-12-6-7-20(15-24)16-26-23-10-4-5-11-23)18-25(29)19-28-14-13-21-8-2-3-9-22(21)17-28/h2-3,6-9,12,15,23,25-26,29H,4-5,10-11,13-14,16-19H2,1H3
InChIKeyVWUSPZLNYPXLTI-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.57
Rot. Bonds8

About 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90335449) has the molecular formula C25H35N3O and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90335449
Molecular FormulaC25H35N3O
Molecular Weight393.57 g/mol
Exact Mass393.28
IUPAC Name1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCCC2)c1
InChIInChI=1S/C25H35N3O/c1-27(24-12-6-7-20(15-24)16-26-23-10-4-5-11-23)18-25(29)19-28-14-13-21-8-2-3-9-22(21)17-28/h2-3,6-9,12,15,23,25-26,29H,4-5,10-11,13-14,16-19H2,1H3
InChIKeyVWUSPZLNYPXLTI-UHFFFAOYSA-N
XLogP3.57
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90335449) is 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is CN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCCC2)c1.
What is the InChIKey of 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is VWUSPZLNYPXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-27(24-12-6-7-20(15-24)16-26-23-10-4-5-11-23)18-25(29)19-28-14-13-21-8-2-3-9-22(21)17-28/h2-3,6-9,12,15,23,25-26,29H,4-5,10-11,13-14,16-19H2,1H3.
What are the key properties of 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 393.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90335449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).