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

C49H43N8NaO7 — CID 167605011

IUPACsodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1.[Na+].[OH-]
InChIInChI=1S/C25H22N4O3.C24H20N4O3.Na.H2O/c1-32-22(30)14-17-8-2-4-11-20(17)28-25(31)23-19-10-3-5-12-21(19)27-24(29-23)18-9-6-7-16(13-18)15-26;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;;/h2-13H,14-15,26H2,1H3,(H,28,31);1-12H,13-14,25H2,(H,27,31)(H,29,30);;1H2/q;;+1;/p-1
InChIKeyKGMRAYSCDXPFDG-UHFFFAOYSA-M
MW878.92 g/mol
LogP4.19
Rot. Bonds12

About sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;methyl 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;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide (PubChem CID 167605011) has the molecular formula C49H43N8NaO7 and a molecular weight of 878.92 g/mol. Its IUPAC name is sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;methyl 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;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide
PubChem CID167605011
Molecular FormulaC49H43N8NaO7
Molecular Weight878.92 g/mol
Exact Mass878.32
IUPAC Namesodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3ccccc3n2)c1.[Na+].[OH-]
InChIInChI=1S/C25H22N4O3.C24H20N4O3.Na.H2O/c1-32-22(30)14-17-8-2-4-11-20(17)28-25(31)23-19-10-3-5-12-21(19)27-24(29-23)18-9-6-7-16(13-18)15-26;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;;/h2-13H,14-15,26H2,1H3,(H,28,31);1-12H,13-14,25H2,(H,27,31)(H,29,30);;1H2/q;;+1;/p-1
InChIKeyKGMRAYSCDXPFDG-UHFFFAOYSA-M
XLogP4.19
TPSA255.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.92
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Phenyl-[(2-phenyl-quinazoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10810808
2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
CID 139560408
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
CID 139561064
2-[2-[[2-[3-(Aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid
CID 139561169
3-[[2-[[2-(4-Methylphenyl)quinazolin-4-yl]amino]acetyl]amino]benzoic acid
CID 49852946
methyl (2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 87968975
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
methyl (2S)-2-({[2-amino-4-(4-methylpiperazin-1-yl)quinazolin-7-yl]carbonyl}amino)-3-biphenyl-4-ylpropanoate
CID 49779038
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
(2S)-3-(4-phenylphenyl)-2-[[4-[2-(4-phenylphenyl)ethylamino]quinazoline-2-carbonyl]amino]propanoic acid
CID 58717512
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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;methyl 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;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide (CID 167605011) is sodium;2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetic acid;methyl 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;methyl 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;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide is COC(=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;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide?
The InChIKey is KGMRAYSCDXPFDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N4O3.C24H20N4O3.Na.H2O/c1-32-22(30)14-17-8-2-4-11-20(17)28-25(31)23-19-10-3-5-12-21(19)27-24(29-23)18-9-6-7-16(13-18)15-26;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;;/h2-13H,14-15,26H2,1H3,(H,28,31);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;methyl 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;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide has a molecular weight of 878.92 g/mol, XLogP of 4.19, 12 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;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;hydroxide is sourced from PubChem (CID 167605011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).