4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid

C21H30N6O2 — CID 169374516

IUPAC4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(C(=O)O)ccc2N2CCCCCC2)C(N)=N1
InChIInChI=1S/C21H30N6O2/c22-19-24-20(23)27(21(25-19)10-4-3-5-11-21)17-14-15(18(28)29)8-9-16(17)26-12-6-1-2-7-13-26/h8-9,14H,1-7,10-13H2,(H,28,29)(H4,22,23,24,25)
InChIKeyLFLSVMSANPNOON-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.88
Rot. Bonds3

About 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid

4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid (PubChem CID 169374516) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
PubChem CID169374516
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(C(=O)O)ccc2N2CCCCCC2)C(N)=N1
InChIInChI=1S/C21H30N6O2/c22-19-24-20(23)27(21(25-19)10-4-3-5-11-21)17-14-15(18(28)29)8-9-16(17)26-12-6-1-2-7-13-26/h8-9,14H,1-7,10-13H2,(H,28,29)(H4,22,23,24,25)
InChIKeyLFLSVMSANPNOON-UHFFFAOYSA-N
XLogP2.88
TPSA120.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-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

1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169376581
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169373806
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
CID 169378243
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169374961
1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid
CID 169377604
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
CID 169374115
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-nitrophenyl]-phenylmethanone
CID 169377993

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The IUPAC name of 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid (CID 169374516) is 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid.
What is the SMILES notation for 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The canonical SMILES for 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid is NC1=NC2(CCCCC2)N(c2cc(C(=O)O)ccc2N2CCCCCC2)C(N)=N1.
What is the InChIKey of 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The InChIKey is LFLSVMSANPNOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c22-19-24-20(23)27(21(25-19)10-4-3-5-11-21)17-14-15(18(28)29)8-9-16(17)26-12-6-1-2-7-13-26/h8-9,14H,1-7,10-13H2,(H,28,29)(H4,22,23,24,25).
What are the key properties of 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid has a molecular weight of 398.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid is sourced from PubChem (CID 169374516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).