4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid

C24H22N6O3 — CID 68981840

IUPAC4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid
SMILESO=C(C=C1CCN(C(=O)O)CC1)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIInChI=1S/C24H22N6O3/c31-22(11-15-6-9-30(10-7-15)24(32)33)28-18-2-4-21-19(13-18)23(27-14-26-21)29-17-1-3-20-16(12-17)5-8-25-20/h1-5,8,11-14,25H,6-7,9-10H2,(H,28,31)(H,32,33)(H,26,27,29)
InChIKeyUPGNIUUHVCSAIH-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.49
Rot. Bonds4

About 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid

4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid (PubChem CID 68981840) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid
PubChem CID68981840
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid
SMILESO=C(C=C1CCN(C(=O)O)CC1)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIInChI=1S/C24H22N6O3/c31-22(11-15-6-9-30(10-7-15)24(32)33)28-18-2-4-21-19(13-18)23(27-14-26-21)29-17-1-3-20-16(12-17)5-8-25-20/h1-5,8,11-14,25H,6-7,9-10H2,(H,28,31)(H,32,33)(H,26,27,29)
InChIKeyUPGNIUUHVCSAIH-UHFFFAOYSA-N
XLogP4.49
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
2-[4-(1H-indol-5-ylamino)quinazolin-6-yl]benzoic acid
CID 22000120
3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate
CID 22122641
N-[4-(1H-indol-5-ylamino)quinazolin-7-yl]prop-2-ynamide
CID 54172412
N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23366741
4-N-(1H-indol-5-yl)-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 23366722
N-(1H-indol-5-yl)-6,7-dimethylquinazolin-4-amine
CID 142010031
N-(1H-indol-5-yl)-6-methoxy-7-methylquinazolin-4-amine
CID 23537228
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
N-(1H-indol-5-yl)-6-iodo-7-methoxyquinazolin-4-amine
CID 15521323
N-(1H-indol-5-yl)prop-2-enamide
CID 61251524
N-phenyl-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 59076984

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid (CID 68981840) is 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid is O=C(C=C1CCN(C(=O)O)CC1)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1.
What is the InChIKey of 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid?
The InChIKey is UPGNIUUHVCSAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-22(11-15-6-9-30(10-7-15)24(32)33)28-18-2-4-21-19(13-18)23(27-14-26-21)29-17-1-3-20-16(12-17)5-8-25-20/h1-5,8,11-14,25H,6-7,9-10H2,(H,28,31)(H,32,33)(H,26,27,29).
What are the key properties of 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid?
4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 68981840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).