7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine

C26H33N5O — CID 164514774

IUPAC7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(C4CCC(CN)CC4)cc3n1)CN(C)CC2
InChIInChI=1S/C26H33N5O/c1-31-10-9-20-13-25(32-2)24(12-22(20)16-31)30-26-28-15-21-8-7-19(11-23(21)29-26)18-5-3-17(14-27)4-6-18/h7-8,11-13,15,17-18H,3-6,9-10,14,16,27H2,1-2H3,(H,28,29,30)
InChIKeyXBHIACRQRVDGLX-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.60
Rot. Bonds5

About 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine

7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine (PubChem CID 164514774) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
PubChem CID164514774
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(C4CCC(CN)CC4)cc3n1)CN(C)CC2
InChIInChI=1S/C26H33N5O/c1-31-10-9-20-13-25(32-2)24(12-22(20)16-31)30-26-28-15-21-8-7-19(11-23(21)29-26)18-5-3-17(14-27)4-6-18/h7-8,11-13,15,17-18H,3-6,9-10,14,16,27H2,1-2H3,(H,28,29,30)
InChIKeyXBHIACRQRVDGLX-UHFFFAOYSA-N
XLogP4.60
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The IUPAC name of 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine (CID 164514774) is 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine.
What is the SMILES notation for 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The canonical SMILES for 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(C4CCC(CN)CC4)cc3n1)CN(C)CC2.
What is the InChIKey of 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
The InChIKey is XBHIACRQRVDGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-31-10-9-20-13-25(32-2)24(12-22(20)16-31)30-26-28-15-21-8-7-19(11-23(21)29-26)18-5-3-17(14-27)4-6-18/h7-8,11-13,15,17-18H,3-6,9-10,14,16,27H2,1-2H3,(H,28,29,30).
What are the key properties of 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine?
7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine has a molecular weight of 431.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)cyclohexyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine is sourced from PubChem (CID 164514774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).