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

C29H33N7O2 — CID 163291009

IUPACN-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(OCc4ccc(N5CCNCC5)nc4)cc3n1)CN(C)CC2
InChIInChI=1S/C29H33N7O2/c1-35-10-7-21-14-27(37-2)26(13-23(21)18-35)34-29-32-17-22-4-5-24(15-25(22)33-29)38-19-20-3-6-28(31-16-20)36-11-8-30-9-12-36/h3-6,13-17,30H,7-12,18-19H2,1-2H3,(H,32,33,34)
InChIKeyVUUKPROTRCJTOF-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.75
Rot. Bonds7

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

N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine (PubChem CID 163291009) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine
PubChem CID163291009
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC NameN-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(OCc4ccc(N5CCNCC5)nc4)cc3n1)CN(C)CC2
InChIInChI=1S/C29H33N7O2/c1-35-10-7-21-14-27(37-2)26(13-23(21)18-35)34-29-32-17-22-4-5-24(15-25(22)33-29)38-19-20-3-6-28(31-16-20)36-11-8-30-9-12-36/h3-6,13-17,30H,7-12,18-19H2,1-2H3,(H,32,33,34)
InChIKeyVUUKPROTRCJTOF-UHFFFAOYSA-N
XLogP3.75
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine (CID 163291009) is N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine.
What is the SMILES notation for N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(OCc4ccc(N5CCNCC5)nc4)cc3n1)CN(C)CC2.
What is the InChIKey of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine?
The InChIKey is VUUKPROTRCJTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-35-10-7-21-14-27(37-2)26(13-23(21)18-35)34-29-32-17-22-4-5-24(15-25(22)33-29)38-19-20-3-6-28(31-16-20)36-11-8-30-9-12-36/h3-6,13-17,30H,7-12,18-19H2,1-2H3,(H,32,33,34).
What are the key properties of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine?
N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine has a molecular weight of 511.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[(6-piperazin-1-yl-3-pyridinyl)methoxy]quinazolin-2-amine is sourced from PubChem (CID 163291009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).