1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride

C30H40Cl2N2O — CID 19804026

IUPAC1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride
SMILESCc1cc2c(cc1C)CN(CC1CCCN(CC(O)Cc3cccc4ccccc34)C1)CC2.Cl.Cl
InChIInChI=1S/C30H38N2O.2ClH/c1-22-15-26-12-14-32(20-28(26)16-23(22)2)19-24-7-6-13-31(18-24)21-29(33)17-27-10-5-9-25-8-3-4-11-30(25)27;;/h3-5,8-11,15-16,24,29,33H,6-7,12-14,17-21H2,1-2H3;2*1H
InChIKeyOPXCACLFLHVRBA-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.97
Rot. Bonds6

About 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride

1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride (PubChem CID 19804026) has the molecular formula C30H40Cl2N2O and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride
PubChem CID19804026
Molecular FormulaC30H40Cl2N2O
Molecular Weight515.57 g/mol
Exact Mass514.25
IUPAC Name1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride
SMILESCc1cc2c(cc1C)CN(CC1CCCN(CC(O)Cc3cccc4ccccc34)C1)CC2.Cl.Cl
InChIInChI=1S/C30H38N2O.2ClH/c1-22-15-26-12-14-32(20-28(26)16-23(22)2)19-24-7-6-13-31(18-24)21-29(33)17-27-10-5-9-25-8-3-4-11-30(25)27;;/h3-5,8-11,15-16,24,29,33H,6-7,12-14,17-21H2,1-2H3;2*1H
InChIKeyOPXCACLFLHVRBA-UHFFFAOYSA-N
XLogP5.97
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride?
The IUPAC name of 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride (CID 19804026) is 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride?
The canonical SMILES for 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride is Cc1cc2c(cc1C)CN(CC1CCCN(CC(O)Cc3cccc4ccccc34)C1)CC2.Cl.Cl.
What is the InChIKey of 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride?
The InChIKey is OPXCACLFLHVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O.2ClH/c1-22-15-26-12-14-32(20-28(26)16-23(22)2)19-24-7-6-13-31(18-24)21-29(33)17-27-10-5-9-25-8-3-4-11-30(25)27;;/h3-5,8-11,15-16,24,29,33H,6-7,12-14,17-21H2,1-2H3;2*1H.
What are the key properties of 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride?
1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride has a molecular weight of 515.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride is sourced from PubChem (CID 19804026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).