5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid

C39H46N10O5 — CID 129095040

IUPAC5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCC(c4nc(C(=O)O)n[nH]4)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C39H46N10O5/c1-23-18-24(19-28-22-40-44-33(23)28)20-32(42-39(54)49-14-6-25(7-15-49)30-21-27-4-2-3-5-31(27)41-36(30)50)37(51)48-16-10-29(11-17-48)47-12-8-26(9-13-47)34-43-35(38(52)53)46-45-34/h2-5,18-19,21-22,25-26,29,32H,6-17,20H2,1H3,(H,40,44)(H,41,50)(H,42,54)(H,52,53)(H,43,45,46)
InChIKeyLHTDFZHWXGJKAC-UHFFFAOYSA-N
MW734.86 g/mol
LogP3.90
Rot. Bonds8

About 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid

5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 129095040) has the molecular formula C39H46N10O5 and a molecular weight of 734.86 g/mol. Its IUPAC name is 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID129095040
Molecular FormulaC39H46N10O5
Molecular Weight734.86 g/mol
Exact Mass734.37
IUPAC Name5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCC(c4nc(C(=O)O)n[nH]4)CC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C39H46N10O5/c1-23-18-24(19-28-22-40-44-33(23)28)20-32(42-39(54)49-14-6-25(7-15-49)30-21-27-4-2-3-5-31(27)41-36(30)50)37(51)48-16-10-29(11-17-48)47-12-8-26(9-13-47)34-43-35(38(52)53)46-45-34/h2-5,18-19,21-22,25-26,29,32H,6-17,20H2,1H3,(H,40,44)(H,41,50)(H,42,54)(H,52,53)(H,43,45,46)
InChIKeyLHTDFZHWXGJKAC-UHFFFAOYSA-N
XLogP3.90
TPSA196.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.86
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid (CID 129095040) is 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid is Cc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCC(c4nc(C(=O)O)n[nH]4)CC3)CC2)cc2cn[nH]c12.
What is the InChIKey of 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LHTDFZHWXGJKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N10O5/c1-23-18-24(19-28-22-40-44-33(23)28)20-32(42-39(54)49-14-6-25(7-15-49)30-21-27-4-2-3-5-31(27)41-36(30)50)37(51)48-16-10-29(11-17-48)47-12-8-26(9-13-47)34-43-35(38(52)53)46-45-34/h2-5,18-19,21-22,25-26,29,32H,6-17,20H2,1H3,(H,40,44)(H,41,50)(H,42,54)(H,52,53)(H,43,45,46).
What are the key properties of 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid?
5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 734.86 g/mol, XLogP of 3.90, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 129095040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).