(E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate

C26H29ClN4O9 — CID 53235137

IUPAC(E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25ClN4O5.C4H4O4/c1-27(22(29)32-4)17-10-15-19(14(7-8-28)20(17)31-3)25-12-26-21(15)24-11-13-5-6-18(30-2)16(23)9-13;5-3(6)1-2-4(7)8/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQGHDPNCUYOULMU-WLHGVMLRSA-N
MW576.99 g/mol
LogP3.36
Rot. Bonds10

About (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate

(E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate (PubChem CID 53235137) has the molecular formula C26H29ClN4O9 and a molecular weight of 576.99 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate
PubChem CID53235137
Molecular FormulaC26H29ClN4O9
Molecular Weight576.99 g/mol
Exact Mass576.16
IUPAC Name(E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25ClN4O5.C4H4O4/c1-27(22(29)32-4)17-10-15-19(14(7-8-28)20(17)31-3)25-12-26-21(15)24-11-13-5-6-18(30-2)16(23)9-13;5-3(6)1-2-4(7)8/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQGHDPNCUYOULMU-WLHGVMLRSA-N
XLogP3.36
TPSA180.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.99
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The IUPAC name of (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate (CID 53235137) is (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate is COC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
The InChIKey is QGHDPNCUYOULMU-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H25ClN4O5.C4H4O4/c1-27(22(29)32-4)17-10-15-19(14(7-8-28)20(17)31-3)25-12-26-21(15)24-11-13-5-6-18(30-2)16(23)9-13;5-3(6)1-2-4(7)8/h5-6,9-10,12,28H,7-8,11H2,1-4H3,(H,24,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate?
(E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate has a molecular weight of 576.99 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 53235137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).