6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one

C28H28N6O2 — CID 163290873

IUPAC6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(NCc4ccc5c(c4)C(=O)NC5)cc3n1)CN(C)CC2
InChIInChI=1S/C28H28N6O2/c1-34-8-7-18-11-26(36-2)25(10-21(18)16-34)33-28-31-15-20-5-6-22(12-24(20)32-28)29-13-17-3-4-19-14-30-27(35)23(19)9-17/h3-6,9-12,15,29H,7-8,13-14,16H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyZOCGZBAQJJXXFS-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.23
Rot. Bonds6

About 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one

6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one (PubChem CID 163290873) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one
PubChem CID163290873
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(NCc4ccc5c(c4)C(=O)NC5)cc3n1)CN(C)CC2
InChIInChI=1S/C28H28N6O2/c1-34-8-7-18-11-26(36-2)25(10-21(18)16-34)33-28-31-15-20-5-6-22(12-24(20)32-28)29-13-17-3-4-19-14-30-27(35)23(19)9-17/h3-6,9-12,15,29H,7-8,13-14,16H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyZOCGZBAQJJXXFS-UHFFFAOYSA-N
XLogP4.23
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one (CID 163290873) is 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one is COc1cc2c(cc1Nc1ncc3ccc(NCc4ccc5c(c4)C(=O)NC5)cc3n1)CN(C)CC2.
What is the InChIKey of 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is ZOCGZBAQJJXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-34-8-7-18-11-26(36-2)25(10-21(18)16-34)33-28-31-15-20-5-6-22(12-24(20)32-28)29-13-17-3-4-19-14-30-27(35)23(19)9-17/h3-6,9-12,15,29H,7-8,13-14,16H2,1-2H3,(H,30,35)(H,31,32,33).
What are the key properties of 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one?
6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one has a molecular weight of 480.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 163290873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).