1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C26H36N2O4 — CID 90335429

IUPAC1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1cc2c(cc1OC)CN(CC(O)COc1cccc(CNC3CCCC3)c1)CC2
InChIInChI=1S/C26H36N2O4/c1-30-25-13-20-10-11-28(16-21(20)14-26(25)31-2)17-23(29)18-32-24-9-5-6-19(12-24)15-27-22-7-3-4-8-22/h5-6,9,12-14,22-23,27,29H,3-4,7-8,10-11,15-18H2,1-2H3
InChIKeyDWUWWPGCKJJQRU-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.53
Rot. Bonds10

About 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90335429) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90335429
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCOc1cc2c(cc1OC)CN(CC(O)COc1cccc(CNC3CCCC3)c1)CC2
InChIInChI=1S/C26H36N2O4/c1-30-25-13-20-10-11-28(16-21(20)14-26(25)31-2)17-23(29)18-32-24-9-5-6-19(12-24)15-27-22-7-3-4-8-22/h5-6,9,12-14,22-23,27,29H,3-4,7-8,10-11,15-18H2,1-2H3
InChIKeyDWUWWPGCKJJQRU-UHFFFAOYSA-N
XLogP3.53
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90335429) is 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is COc1cc2c(cc1OC)CN(CC(O)COc1cccc(CNC3CCCC3)c1)CC2.
What is the InChIKey of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is DWUWWPGCKJJQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-30-25-13-20-10-11-28(16-21(20)14-26(25)31-2)17-23(29)18-32-24-9-5-6-19(12-24)15-27-22-7-3-4-8-22/h5-6,9,12-14,22-23,27,29H,3-4,7-8,10-11,15-18H2,1-2H3.
What are the key properties of 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 440.58 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90335429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).