4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid

C25H20N4O5 — CID 142788362

IUPAC4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H20N4O5/c1-14(28-23-18-6-3-7-19(25(31)32)22(18)26-12-27-23)15-4-2-5-17(10-15)29-24(30)16-8-9-20-21(11-16)34-13-33-20/h2-12,14H,13H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)/t14-/m1/s1
InChIKeyKTVULQZLKLBGAM-CQSZACIVSA-N
MW456.46 g/mol
LogP4.48
Rot. Bonds6

About 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid

4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid (PubChem CID 142788362) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
PubChem CID142788362
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
SMILESC[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H20N4O5/c1-14(28-23-18-6-3-7-19(25(31)32)22(18)26-12-27-23)15-4-2-5-17(10-15)29-24(30)16-8-9-20-21(11-16)34-13-33-20/h2-12,14H,13H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)/t14-/m1/s1
InChIKeyKTVULQZLKLBGAM-CQSZACIVSA-N
XLogP4.48
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic 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

4-[1-[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 66763704
4-[[(1R)-1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 140638633
4-[[2-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 142788365
4-[[(1R)-1-[3-[(5,6-dimethoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869254
4-[[(1R)-1-[3-[(4-cyano-2-pyridinyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 140638553
4-[[(1R)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763509
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763188
4-[1-[3-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 87139027
6-chloro-4-[1-[3-[(6-methylpyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763782
N-[3-[1-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]benzamide
CID 133409464
3-fluoro-4-methoxy-N-[3-[(1R)-1-(quinazolin-4-ylamino)ethyl]phenyl]benzamide
CID 141272066

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid (CID 142788362) is 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid is C[C@@H](Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
The InChIKey is KTVULQZLKLBGAM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-14(28-23-18-6-3-7-19(25(31)32)22(18)26-12-27-23)15-4-2-5-17(10-15)29-24(30)16-8-9-20-21(11-16)34-13-33-20/h2-12,14H,13H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid?
4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]ethyl]amino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 142788362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).