4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid

C23H26N4O5 — CID 123460036

IUPAC4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc2nc(NCCNC(=O)OC(C)(C)C)ncc2c1
InChIInChI=1S/C23H26N4O5/c1-23(2,3)32-22(30)25-10-9-24-21-26-13-16-11-14(5-7-18(16)27-21)17-12-15(20(28)29)6-8-19(17)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,25,30)(H,28,29)(H,24,26,27)
InChIKeyVIQWKESADBVJBF-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.94
Rot. Bonds7

About 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid

4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid (PubChem CID 123460036) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid
PubChem CID123460036
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc2nc(NCCNC(=O)OC(C)(C)C)ncc2c1
InChIInChI=1S/C23H26N4O5/c1-23(2,3)32-22(30)25-10-9-24-21-26-13-16-11-14(5-7-18(16)27-21)17-12-15(20(28)29)6-8-19(17)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,25,30)(H,28,29)(H,24,26,27)
InChIKeyVIQWKESADBVJBF-UHFFFAOYSA-N
XLogP3.94
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid 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

tert-butyl N-[5-[[6-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]quinazolin-2-yl]amino]pentyl]carbamate
CID 123528758
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
CID 114518096
3-(2-aminoquinazolin-6-yl)-N-cyclopropyl-4-methoxybenzamide
CID 58829959
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
N-cyclopropyl-3-[2-[2-(ethylamino)ethylamino]quinazolin-6-yl]-4-methylbenzamide
CID 71273125
tert-butyl 2-[[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 58829804
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
tert-butyl N-[2-[[6-[2-(cyclopropylcarbamoyl)-5-methyl-4-pyridinyl]quinazolin-2-yl]amino]-2-methylpropyl]carbamate
CID 58829430
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 134321291

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid?
The IUPAC name of 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid (CID 123460036) is 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid is COc1ccc(C(=O)O)cc1-c1ccc2nc(NCCNC(=O)OC(C)(C)C)ncc2c1.
What is the InChIKey of 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid?
The InChIKey is VIQWKESADBVJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-23(2,3)32-22(30)25-10-9-24-21-26-13-16-11-14(5-7-18(16)27-21)17-12-15(20(28)29)6-8-19(17)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,25,30)(H,28,29)(H,24,26,27).
What are the key properties of 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid?
4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid has a molecular weight of 438.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 123460036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).