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

C32H34N6O4 — CID 164514771

IUPAC1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc3ccc(Oc4ccc(C(=O)N5CCN(C(C)=O)CC5)cc4)cc3n1)CN(C)CC2
InChIInChI=1S/C32H34N6O4/c1-21(39)37-12-14-38(15-13-37)31(40)22-4-7-26(8-5-22)42-27-9-6-24-19-33-32(34-28(24)18-27)35-29-16-25-20-36(2)11-10-23(25)17-30(29)41-3/h4-9,16-19H,10-15,20H2,1-3H3,(H,33,34,35)
InChIKeyQRLFGMXZIZAJCJ-UHFFFAOYSA-N
MW566.66 g/mol
LogP4.47
Rot. Bonds6

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

1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone (PubChem CID 164514771) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone
PubChem CID164514771
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC Name1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(cc1Nc1ncc3ccc(Oc4ccc(C(=O)N5CCN(C(C)=O)CC5)cc4)cc3n1)CN(C)CC2
InChIInChI=1S/C32H34N6O4/c1-21(39)37-12-14-38(15-13-37)31(40)22-4-7-26(8-5-22)42-27-9-6-24-19-33-32(34-28(24)18-27)35-29-16-25-20-36(2)11-10-23(25)17-30(29)41-3/h4-9,16-19H,10-15,20H2,1-3H3,(H,33,34,35)
InChIKeyQRLFGMXZIZAJCJ-UHFFFAOYSA-N
XLogP4.47
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone (CID 164514771) is 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone is COc1cc2c(cc1Nc1ncc3ccc(Oc4ccc(C(=O)N5CCN(C(C)=O)CC5)cc4)cc3n1)CN(C)CC2.
What is the InChIKey of 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone?
The InChIKey is QRLFGMXZIZAJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-21(39)37-12-14-38(15-13-37)31(40)22-4-7-26(8-5-22)42-27-9-6-24-19-33-32(34-28(24)18-27)35-29-16-25-20-36(2)11-10-23(25)17-30(29)41-3/h4-9,16-19H,10-15,20H2,1-3H3,(H,33,34,35).
What are the key properties of 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone has a molecular weight of 566.66 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164514771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).