1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid

C20H28N6O2 — CID 169377604

IUPAC1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(N3CCCC(C(=O)O)C3)cc2)C(N)=N1
InChIInChI=1S/C20H28N6O2/c21-18-23-19(22)26(20(24-18)10-2-1-3-11-20)16-8-6-15(7-9-16)25-12-4-5-14(13-25)17(27)28/h6-9,14H,1-5,10-13H2,(H,27,28)(H4,21,22,23,24)
InChIKeyAQUZXJHFBZLMJJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.10
Rot. Bonds3

About 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid

1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid (PubChem CID 169377604) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid
PubChem CID169377604
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(N3CCCC(C(=O)O)C3)cc2)C(N)=N1
InChIInChI=1S/C20H28N6O2/c21-18-23-19(22)26(20(24-18)10-2-1-3-11-20)16-8-6-15(7-9-16)25-12-4-5-14(13-25)17(27)28/h6-9,14H,1-5,10-13H2,(H,27,28)(H4,21,22,23,24)
InChIKeyAQUZXJHFBZLMJJ-UHFFFAOYSA-N
XLogP2.10
TPSA120.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
1-[4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 169375520
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 169377406
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
CID 169374664
benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate
CID 169376245
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid (CID 169377604) is 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid is NC1=NC2(CCCCC2)N(c2ccc(N3CCCC(C(=O)O)C3)cc2)C(N)=N1.
What is the InChIKey of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is AQUZXJHFBZLMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c21-18-23-19(22)26(20(24-18)10-2-1-3-11-20)16-8-6-15(7-9-16)25-12-4-5-14(13-25)17(27)28/h6-9,14H,1-5,10-13H2,(H,27,28)(H4,21,22,23,24).
What are the key properties of 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid?
1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 169377604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).