5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate

C24H32N2O4 — CID 71660200

IUPAC5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate
SMILESCOc1cc2c(cc1OC)C(CCCCCOC(=O)Nc1ccccc1)N(C)CC2
InChIInChI=1S/C24H32N2O4/c1-26-14-13-18-16-22(28-2)23(29-3)17-20(18)21(26)12-8-5-9-15-30-24(27)25-19-10-6-4-7-11-19/h4,6-7,10-11,16-17,21H,5,8-9,12-15H2,1-3H3,(H,25,27)
InChIKeySOJCPVHJSUNSID-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.04
Rot. Bonds9

About 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate

5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate (PubChem CID 71660200) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate.

Molecular Properties

Compound Name5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate
PubChem CID71660200
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate
SMILESCOc1cc2c(cc1OC)C(CCCCCOC(=O)Nc1ccccc1)N(C)CC2
InChIInChI=1S/C24H32N2O4/c1-26-14-13-18-16-22(28-2)23(29-3)17-20(18)21(26)12-8-5-9-15-30-24(27)25-19-10-6-4-7-11-19/h4,6-7,10-11,16-17,21H,5,8-9,12-15H2,1-3H3,(H,25,27)
InChIKeySOJCPVHJSUNSID-UHFFFAOYSA-N
XLogP5.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate?
The IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate (CID 71660200) is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate.
What is the SMILES notation for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate?
The canonical SMILES for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate is COc1cc2c(cc1OC)C(CCCCCOC(=O)Nc1ccccc1)N(C)CC2.
What is the InChIKey of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate?
The InChIKey is SOJCPVHJSUNSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-26-14-13-18-16-22(28-2)23(29-3)17-20(18)21(26)12-8-5-9-15-30-24(27)25-19-10-6-4-7-11-19/h4,6-7,10-11,16-17,21H,5,8-9,12-15H2,1-3H3,(H,25,27).
What are the key properties of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate?
5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate has a molecular weight of 412.53 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-phenylcarbamate is sourced from PubChem (CID 71660200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).