1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C25H34N2O3 — CID 90335442

IUPAC1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1cccc2c1CCN(CC(O)COc1cccc(CNC3CCCC3)c1)C2
InChIInChI=1S/C25H34N2O3/c1-29-25-11-5-7-20-16-27(13-12-24(20)25)17-22(28)18-30-23-10-4-6-19(14-23)15-26-21-8-2-3-9-21/h4-7,10-11,14,21-22,26,28H,2-3,8-9,12-13,15-18H2,1H3
InChIKeyFVRSYURPSNFXLF-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.53
Rot. Bonds9

About 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90335442) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90335442
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1cccc2c1CCN(CC(O)COc1cccc(CNC3CCCC3)c1)C2
InChIInChI=1S/C25H34N2O3/c1-29-25-11-5-7-20-16-27(13-12-24(20)25)17-22(28)18-30-23-10-4-6-19(14-23)15-26-21-8-2-3-9-21/h4-7,10-11,14,21-22,26,28H,2-3,8-9,12-13,15-18H2,1H3
InChIKeyFVRSYURPSNFXLF-UHFFFAOYSA-N
XLogP3.53
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

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Related Compounds

N-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropoxy]phenyl]methyl]cyclopentanamine
CID 166684581
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45174990
1-[3-[(cyclopentylamino)methyl]phenoxy]-3-[5-ethenyl-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]propan-2-ol
CID 144986440
3-[3-[(cyclopentylamino)methyl]phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 90335430
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-cyclopentyl-3-[3-[(cyclopropylamino)methyl]phenoxy]propan-2-ol
CID 103156399
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90335442) is 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is COc1cccc2c1CCN(CC(O)COc1cccc(CNC3CCCC3)c1)C2.
What is the InChIKey of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is FVRSYURPSNFXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-29-25-11-5-7-20-16-27(13-12-24(20)25)17-22(28)18-30-23-10-4-6-19(14-23)15-26-21-8-2-3-9-21/h4-7,10-11,14,21-22,26,28H,2-3,8-9,12-13,15-18H2,1H3.
What are the key properties of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 410.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90335442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).