N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine

C30H33N5O — CID 163290800

IUPACN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(CN5CCCCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C30H33N5O/c1-36-29-17-24-10-11-31-18-26(24)16-28(29)34-30-32-19-25-9-8-23(15-27(25)33-30)22-7-5-6-21(14-22)20-35-12-3-2-4-13-35/h5-9,14-17,19,31H,2-4,10-13,18,20H2,1H3,(H,32,33,34)
InChIKeyMYBIQHKWZDRWHO-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.68
Rot. Bonds6

About N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine

N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine (PubChem CID 163290800) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
PubChem CID163290800
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(CN5CCCCC5)c4)cc3n1)CNCC2
InChIInChI=1S/C30H33N5O/c1-36-29-17-24-10-11-31-18-26(24)16-28(29)34-30-32-19-25-9-8-23(15-27(25)33-30)22-7-5-6-21(14-22)20-35-12-3-2-4-13-35/h5-9,14-17,19,31H,2-4,10-13,18,20H2,1H3,(H,32,33,34)
InChIKeyMYBIQHKWZDRWHO-UHFFFAOYSA-N
XLogP5.68
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine (CID 163290800) is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(CN5CCCCC5)c4)cc3n1)CNCC2.
What is the InChIKey of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is MYBIQHKWZDRWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-36-29-17-24-10-11-31-18-26(24)16-28(29)34-30-32-19-25-9-8-23(15-27(25)33-30)22-7-5-6-21(14-22)20-35-12-3-2-4-13-35/h5-9,14-17,19,31H,2-4,10-13,18,20H2,1H3,(H,32,33,34).
What are the key properties of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine?
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 479.63 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 163290800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).