1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C32H42N8O6 — CID 167214903

IUPAC1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(NCCCCNC(=O)c3cccc(O)c3O)nc(N3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C32H42N8O6/c1-2-46-26-11-4-3-9-24(26)38-18-20-40(21-19-38)32-36-30(35-31(37-32)39-16-12-22(13-17-39)29(44)45)34-15-6-5-14-33-28(43)23-8-7-10-25(41)27(23)42/h3-4,7-11,22,41-42H,2,5-6,12-21H2,1H3,(H,33,43)(H,44,45)(H,34,35,36,37)
InChIKeyOQVHEZGEOPCWJS-UHFFFAOYSA-N
MW634.74 g/mol
LogP2.93
Rot. Bonds13

About 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 167214903) has the molecular formula C32H42N8O6 and a molecular weight of 634.74 g/mol. Its IUPAC name is 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID167214903
Molecular FormulaC32H42N8O6
Molecular Weight634.74 g/mol
Exact Mass634.32
IUPAC Name1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(NCCCCNC(=O)c3cccc(O)c3O)nc(N3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C32H42N8O6/c1-2-46-26-11-4-3-9-24(26)38-18-20-40(21-19-38)32-36-30(35-31(37-32)39-16-12-22(13-17-39)29(44)45)34-15-6-5-14-33-28(43)23-8-7-10-25(41)27(23)42/h3-4,7-11,22,41-42H,2,5-6,12-21H2,1H3,(H,33,43)(H,44,45)(H,34,35,36,37)
InChIKeyOQVHEZGEOPCWJS-UHFFFAOYSA-N
XLogP2.93
TPSA176.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 155415195
1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 167214897
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 164929662
2-ethoxy-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224182
2-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 13318490
2-ethoxy-N-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074532
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042300
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-propylpyrazole-4-carboxamide
CID 53142726
2-ethoxy-N-[3-[4-[3-[(2-ethoxybenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 2932757
1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid
CID 164929652
cis-(1S,3R)-3-[4-[(2-ethoxybenzoyl)amino]butanoylamino]cyclopentane-1-carboxylic acid
CID 120675480
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108275

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 167214903) is 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is CCOc1ccccc1N1CCN(c2nc(NCCCCNC(=O)c3cccc(O)c3O)nc(N3CCC(C(=O)O)CC3)n2)CC1.
What is the InChIKey of 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OQVHEZGEOPCWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O6/c1-2-46-26-11-4-3-9-24(26)38-18-20-40(21-19-38)32-36-30(35-31(37-32)39-16-12-22(13-17-39)29(44)45)34-15-6-5-14-33-28(43)23-8-7-10-25(41)27(23)42/h3-4,7-11,22,41-42H,2,5-6,12-21H2,1H3,(H,33,43)(H,44,45)(H,34,35,36,37).
What are the key properties of 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 634.74 g/mol, XLogP of 2.93, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167214903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).