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

C26H25N5O2 — CID 163290729

IUPAC3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(N)=O)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C26H25N5O2/c1-31-9-8-18-13-24(33-2)23(12-21(18)15-31)30-26-28-14-20-7-6-17(11-22(20)29-26)16-4-3-5-19(10-16)25(27)32/h3-7,10-14H,8-9,15H2,1-2H3,(H2,27,32)(H,28,29,30)
InChIKeyKTYHRLPONGJUMH-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.14
Rot. Bonds5

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

3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide (PubChem CID 163290729) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide.

Molecular Properties

Compound Name3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide
PubChem CID163290729
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(N)=O)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C26H25N5O2/c1-31-9-8-18-13-24(33-2)23(12-21(18)15-31)30-26-28-14-20-7-6-17(11-22(20)29-26)16-4-3-5-19(10-16)25(27)32/h3-7,10-14H,8-9,15H2,1-2H3,(H2,27,32)(H,28,29,30)
InChIKeyKTYHRLPONGJUMH-UHFFFAOYSA-N
XLogP4.14
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide?
The IUPAC name of 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide (CID 163290729) is 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide.
What is the SMILES notation for 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide?
The canonical SMILES for 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(N)=O)c4)cc3n1)CN(C)CC2.
What is the InChIKey of 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide?
The InChIKey is KTYHRLPONGJUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-31-9-8-18-13-24(33-2)23(12-21(18)15-31)30-26-28-14-20-7-6-17(11-22(20)29-26)16-4-3-5-19(10-16)25(27)32/h3-7,10-14H,8-9,15H2,1-2H3,(H2,27,32)(H,28,29,30).
What are the key properties of 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide?
3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]benzamide is sourced from PubChem (CID 163290729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).