2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine

C30H34N4O6 — CID 19063108

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
InChIInChI=1S/C30H34N4O6/c1-35-23-8-7-17(12-24(23)36-2)11-22-19-14-26(38-4)25(37-3)13-18(19)9-10-34(22)30-32-21-16-28(40-6)27(39-5)15-20(21)29(31)33-30/h7-8,12-16,22H,9-11H2,1-6H3,(H2,31,32,33)
InChIKeyDNJKQYXTRBILHI-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.61
Rot. Bonds9

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 19063108) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID19063108
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
InChIInChI=1S/C30H34N4O6/c1-35-23-8-7-17(12-24(23)36-2)11-22-19-14-26(38-4)25(37-3)13-18(19)9-10-34(22)30-32-21-16-28(40-6)27(39-5)15-20(21)29(31)33-30/h7-8,12-16,22H,9-11H2,1-6H3,(H2,31,32,33)
InChIKeyDNJKQYXTRBILHI-UHFFFAOYSA-N
XLogP4.61
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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CID 3798

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine (CID 19063108) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is DNJKQYXTRBILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-35-23-8-7-17(12-24(23)36-2)11-22-19-14-26(38-4)25(37-3)13-18(19)9-10-34(22)30-32-21-16-28(40-6)27(39-5)15-20(21)29(31)33-30/h7-8,12-16,22H,9-11H2,1-6H3,(H2,31,32,33).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine?
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 546.62 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 19063108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).