7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine

C27H26N4O2 — CID 163290861

IUPAC7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccc5c(c4)COCC5)cc3n1)CNCC2
InChIInChI=1S/C27H26N4O2/c1-32-26-13-20-6-8-28-14-22(20)12-25(26)31-27-29-15-21-5-4-19(11-24(21)30-27)18-3-2-17-7-9-33-16-23(17)10-18/h2-5,10-13,15,28H,6-9,14,16H2,1H3,(H,29,30,31)
InChIKeyNDTWJTFMUWNBGK-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.77
Rot. Bonds4

About 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine

7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine (PubChem CID 163290861) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
PubChem CID163290861
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccc5c(c4)COCC5)cc3n1)CNCC2
InChIInChI=1S/C27H26N4O2/c1-32-26-13-20-6-8-28-14-22(20)12-25(26)31-27-29-15-21-5-4-19(11-24(21)30-27)18-3-2-17-7-9-33-16-23(17)10-18/h2-5,10-13,15,28H,6-9,14,16H2,1H3,(H,29,30,31)
InChIKeyNDTWJTFMUWNBGK-UHFFFAOYSA-N
XLogP4.77
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
The IUPAC name of 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine (CID 163290861) is 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine.
What is the SMILES notation for 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
The canonical SMILES for 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4ccc5c(c4)COCC5)cc3n1)CNCC2.
What is the InChIKey of 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
The InChIKey is NDTWJTFMUWNBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-32-26-13-20-6-8-28-14-22(20)12-25(26)31-27-29-15-21-5-4-19(11-24(21)30-27)18-3-2-17-7-9-33-16-23(17)10-18/h2-5,10-13,15,28H,6-9,14,16H2,1H3,(H,29,30,31).
What are the key properties of 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine?
7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine has a molecular weight of 438.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isochromen-7-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine is sourced from PubChem (CID 163290861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).