sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide

C50H45N8NaO7 — CID 159765562

IUPACsodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1.[Na+].[OH-]
InChIInChI=1S/C26H24N4O3.C24H20N4O3.Na.H2O/c1-2-33-23(31)15-18-9-3-5-12-21(18)29-26(32)24-20-11-4-6-13-22(20)28-25(30-24)19-10-7-8-17(14-19)16-27;25-14-15-6-5-8-17(12-15)23-26-20-11-4-2-9-18(20)22(28-23)24(31)27-19-10-3-1-7-16(19)13-21(29)30;;/h3-14H,2,15-16,27H2,1H3,(H,29,32);1-12H,13-14,25H2,(H,27,31)(H,29,30);;1H2/q;;+1;/p-1
InChIKeyNFLJPYZVPMGMCZ-UHFFFAOYSA-M
MW892.95 g/mol
LogP4.58
Rot. Bonds13

About sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide

sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide (PubChem CID 159765562) has the molecular formula C50H45N8NaO7 and a molecular weight of 892.95 g/mol. Its IUPAC name is sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide.

Molecular Properties

Compound Namesodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide
PubChem CID159765562
Molecular FormulaC50H45N8NaO7
Molecular Weight892.95 g/mol
Exact Mass892.33
IUPAC Namesodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1.[Na+].[OH-]
InChIInChI=1S/C26H24N4O3.C24H20N4O3.Na.H2O/c1-2-33-23(31)15-18-9-3-5-12-21(18)29-26(32)24-20-11-4-6-13-22(20)28-25(30-24)19-10-7-8-17(14-19)16-27;25-14-15-6-5-8-17(12-15)23-26-20-11-4-2-9-18(20)22(28-23)24(31)27-19-10-3-1-7-16(19)13-21(29)30;;/h3-14H,2,15-16,27H2,1H3,(H,29,32);1-12H,13-14,25H2,(H,27,31)(H,29,30);;1H2/q;;+1;/p-1
InChIKeyNFLJPYZVPMGMCZ-UHFFFAOYSA-M
XLogP4.58
TPSA255.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.95
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide 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

Phenyl-[(2-phenyl-quinazoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10810808
2-[2-[[2-[3-(Aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid
CID 139561169
sodium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7H-cyclopenta[d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 158598040
2-[[Amino-[4-[[4-(methylamino)quinazolin-2-yl]methyl]phenyl]methylidene]amino]-2-[3-carbamoyl-2-[[2-(4-cyanophenyl)acetyl]amino]phenyl]acetic acid
CID 53919513
Ethyl 3-hydroxy-2-[1-(2-phenylquinazoline-4-carbonyl)piperidin-3-yl]propanoate
CID 57203653
methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
CID 59496565
2-[4-(Dimethylamino)-6-morpholin-4-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 59514503
2-[4-(Dimethylamino)-6-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 59514512
2-[(4-hydroxycyclohexyl)amino]-N-[(6-methyl-2-pyridinyl)methyl]quinazoline-4-carboxamide
CID 67337210
1-[2-Amino-4-(2-phenylethylcarbamoyl)quinazolin-6-yl]cyclobutane-1-carboxylic acid
CID 68227364
Ethyl 1-[2-amino-4-(2-phenylethylcarbamoyl)quinazolin-6-yl]cyclobutane-1-carboxylate
CID 68227491
Methyl 3-[4-[2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
CID 72307876

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide?
The IUPAC name of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide (CID 159765562) is sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide.
What is the SMILES notation for sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide?
The canonical SMILES for sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1.[Na+].[OH-].
What is the InChIKey of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide?
The InChIKey is NFLJPYZVPMGMCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24N4O3.C24H20N4O3.Na.H2O/c1-2-33-23(31)15-18-9-3-5-12-21(18)29-26(32)24-20-11-4-6-13-22(20)28-25(30-24)19-10-7-8-17(14-19)16-27;25-14-15-6-5-8-17(12-15)23-26-20-11-4-2-9-18(20)22(28-23)24(31)27-19-10-3-1-7-16(19)13-21(29)30;;/h3-14H,2,15-16,27H2,1H3,(H,29,32);1-12H,13-14,25H2,(H,27,31)(H,29,30);;1H2/q;;+1;/p-1.
What are the key properties of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide?
sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide has a molecular weight of 892.95 g/mol, XLogP of 4.58, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide is sourced from PubChem (CID 159765562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).