[3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium

C22H23N6O4+ — CID 118691526

IUPAC[3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium
SMILESN=[N+]=Nc1cccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)c1
InChIInChI=1S/C22H22N6O4/c23-26-25-15-5-3-4-14(12-15)16-8-9-27(13-18(16)21(30)31)10-11-28-20(29)17-6-1-2-7-19(17)24-22(28)32/h1-7,12,16,18,23H,8-11,13H2,(H-,24,29,30,31,32)/p+1
InChIKeyISHCTMURUREACK-UHFFFAOYSA-O
MW435.46 g/mol
LogP2.06
Rot. Bonds6

About [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium

[3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium (PubChem CID 118691526) has the molecular formula C22H23N6O4+ and a molecular weight of 435.46 g/mol. Its IUPAC name is [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium.

Molecular Properties

Compound Name[3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium
PubChem CID118691526
Molecular FormulaC22H23N6O4+
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name[3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium
SMILESN=[N+]=Nc1cccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)c1
InChIInChI=1S/C22H22N6O4/c23-26-25-15-5-3-4-14(12-15)16-8-9-27(13-18(16)21(30)31)10-11-28-20(29)17-6-1-2-7-19(17)24-22(28)32/h1-7,12,16,18,23H,8-11,13H2,(H-,24,29,30,31,32)/p+1
InChIKeyISHCTMURUREACK-UHFFFAOYSA-O
XLogP2.06
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium 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

Pelanserin
CID 65435
3-[2-(4-Benzhydryl-piperidin-1-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10003324
ethyl (3S,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 118691439
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 118857804
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate
CID 118857828
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-methylphenyl)piperidine-3-carboxylate
CID 118857829
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 118857833
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 118857835
ethyl 1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 145011254
(S)-1-((S)-5-amino-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanamido)-5-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 16403870
1-((S)-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanamido)propanoyl)piperidine-4-carboxylic acid
CID 16403913
Ketanserin tartrate hydrate
CID 44246718

Frequently Asked Questions

What is the IUPAC name of [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium?
The IUPAC name of [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium (CID 118691526) is [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium.
What is the SMILES notation for [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium?
The canonical SMILES for [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium is N=[N+]=Nc1cccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)c1.
What is the InChIKey of [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium?
The InChIKey is ISHCTMURUREACK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N6O4/c23-26-25-15-5-3-4-14(12-15)16-8-9-27(13-18(16)21(30)31)10-11-28-20(29)17-6-1-2-7-19(17)24-22(28)32/h1-7,12,16,18,23H,8-11,13H2,(H-,24,29,30,31,32)/p+1.
What are the key properties of [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium?
[3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium has a molecular weight of 435.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium is sourced from PubChem (CID 118691526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).