1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol

C23H27N3O4 — CID 70319666

IUPAC1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol
SMILESCOCCOc1ccc2c(c1)CCN(c1ncnc3cc(OC)c(C(C)O)cc13)C2
InChIInChI=1S/C23H27N3O4/c1-15(27)19-11-20-21(12-22(19)29-3)24-14-25-23(20)26-7-6-16-10-18(30-9-8-28-2)5-4-17(16)13-26/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3
InChIKeyWVHCKYQQUNYXCH-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.28
Rot. Bonds7

About 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol

1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol (PubChem CID 70319666) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol.

Molecular Properties

Compound Name1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol
PubChem CID70319666
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol
SMILESCOCCOc1ccc2c(c1)CCN(c1ncnc3cc(OC)c(C(C)O)cc13)C2
InChIInChI=1S/C23H27N3O4/c1-15(27)19-11-20-21(12-22(19)29-3)24-14-25-23(20)26-7-6-16-10-18(30-9-8-28-2)5-4-17(16)13-26/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3
InChIKeyWVHCKYQQUNYXCH-UHFFFAOYSA-N
XLogP3.28
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol?
The IUPAC name of 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol (CID 70319666) is 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol.
What is the SMILES notation for 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol?
The canonical SMILES for 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol is COCCOc1ccc2c(c1)CCN(c1ncnc3cc(OC)c(C(C)O)cc13)C2.
What is the InChIKey of 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol?
The InChIKey is WVHCKYQQUNYXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15(27)19-11-20-21(12-22(19)29-3)24-14-25-23(20)26-7-6-16-10-18(30-9-8-28-2)5-4-17(16)13-26/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3.
What are the key properties of 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol?
1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol has a molecular weight of 409.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-4-[6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]ethanol is sourced from PubChem (CID 70319666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).