(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C26H31N5O6 — CID 13100421

IUPAC(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4OC)CC3)nc(N)c2cc1OC
InChIInChI=1S/C26H31N5O6/c1-33-19-8-6-16(23(36-4)24(19)37-5)7-9-22(32)30-10-12-31(13-11-30)26-28-18-15-21(35-3)20(34-2)14-17(18)25(27)29-26/h6-9,14-15H,10-13H2,1-5H3,(H2,27,28,29)/b9-7+
InChIKeyDTGDLUODBVXWIU-VQHVLOKHSA-N
MW509.56 g/mol
LogP2.62
Rot. Bonds8

About (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 13100421) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID13100421
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Name(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4OC)CC3)nc(N)c2cc1OC
InChIInChI=1S/C26H31N5O6/c1-33-19-8-6-16(23(36-4)24(19)37-5)7-9-22(32)30-10-12-31(13-11-30)26-28-18-15-21(35-3)20(34-2)14-17(18)25(27)29-26/h6-9,14-15H,10-13H2,1-5H3,(H2,27,28,29)/b9-7+
InChIKeyDTGDLUODBVXWIU-VQHVLOKHSA-N
XLogP2.62
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 13100421) is (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(OC)c(OC)c4OC)CC3)nc(N)c2cc1OC.
What is the InChIKey of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DTGDLUODBVXWIU-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-33-19-8-6-16(23(36-4)24(19)37-5)7-9-22(32)30-10-12-31(13-11-30)26-28-18-15-21(35-3)20(34-2)14-17(18)25(27)29-26/h6-9,14-15H,10-13H2,1-5H3,(H2,27,28,29)/b9-7+.
What are the key properties of (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 509.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 13100421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).