(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride

C26H25ClN4O4 — CID 175258585

IUPAC(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCOc1cc2ncnc(-c3ccc(/C(C(=O)O)=C(\N)c4ccc(CN)cc4)cc3)c2cc1OC.Cl
InChIInChI=1S/C26H24N4O4.ClH/c1-33-21-11-19-20(12-22(21)34-2)29-14-30-25(19)18-9-7-16(8-10-18)23(26(31)32)24(28)17-5-3-15(13-27)4-6-17;/h3-12,14H,13,27-28H2,1-2H3,(H,31,32);1H/b24-23+;
InChIKeyLKSMKNPFGSFACU-XMXXDQCKSA-N
MW492.96 g/mol
LogP4.11
Rot. Bonds7

About (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride

(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 175258585) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID175258585
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCOc1cc2ncnc(-c3ccc(/C(C(=O)O)=C(\N)c4ccc(CN)cc4)cc3)c2cc1OC.Cl
InChIInChI=1S/C26H24N4O4.ClH/c1-33-21-11-19-20(12-22(21)34-2)29-14-30-25(19)18-9-7-16(8-10-18)23(26(31)32)24(28)17-5-3-15(13-27)4-6-17;/h3-12,14H,13,27-28H2,1-2H3,(H,31,32);1H/b24-23+;
InChIKeyLKSMKNPFGSFACU-XMXXDQCKSA-N
XLogP4.11
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(7-hydroxy-6-methoxyquinazolin-4-yl)phenyl]propanamide
CID 170160312
(3,4-dimethoxyphenyl)-(4-phenylquinazolin-7-yl)methanone
CID 177390054
[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid
CID 163399431
2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170159674
6-(3,4-dimethoxyphenyl)-4-phenylquinazoline
CID 25054917
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119278584
6-bromo-2-(6,7-dimethoxyquinazolin-4-yl)pyridin-3-amine
CID 21114586
2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]pyrrolidine-1-sulfonamide
CID 164820131
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160385
2-[4-[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 170160499
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride (CID 175258585) is (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride is COc1cc2ncnc(-c3ccc(/C(C(=O)O)=C(\N)c4ccc(CN)cc4)cc3)c2cc1OC.Cl.
What is the InChIKey of (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is LKSMKNPFGSFACU-XMXXDQCKSA-N. The full InChI is InChI=1S/C26H24N4O4.ClH/c1-33-21-11-19-20(12-22(21)34-2)29-14-30-25(19)18-9-7-16(8-10-18)23(26(31)32)24(28)17-5-3-15(13-27)4-6-17;/h3-12,14H,13,27-28H2,1-2H3,(H,31,32);1H/b24-23+;.
What are the key properties of (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 492.96 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[4-(aminomethyl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 175258585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).