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

C30H37ClN4O7 — CID 23224088

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

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine;hydrate;hydrochloride (PubChem CID 23224088) has the molecular formula C30H37ClN4O7 and a molecular weight of 601.10 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;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine;hydrate;hydrochloride
• PubChem CID: 23224088
• Molecular Formula: C30H37ClN4O7
• Molecular Weight: 601.10 g/mol
• Exact Mass: 600.24
• IUPAC Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine;hydrate;hydrochloride
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC.Cl.O
• InChI: InChI=1S/C30H34N4O6.ClH.H2O/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);1H;1H2
• InChIKey: SGHBDYUKJYTKOX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 141.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.10
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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;hydrate;hydrochloride?

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;hydrate;hydrochloride (CID 23224088) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine;hydrate;hydrochloride.

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;hydrate;hydrochloride?

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;hydrate;hydrochloride is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC.Cl.O.

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;hydrate;hydrochloride?

The InChIKey is SGHBDYUKJYTKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6.ClH.H2O/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);1H;1H2.

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;hydrate;hydrochloride?

2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine;hydrate;hydrochloride has a molecular weight of 601.10 g/mol, XLogP of 4.21, 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;hydrate;hydrochloride is sourced from PubChem (CID 23224088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).