3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid

C35H36N8O4 — CID 11319634

IUPAC3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2cccc(C(=O)O)c2)cc2cn[nH]c12
InChIInChI=1S/C35H36N8O4/c1-22-15-24(17-27-19-37-40-31(22)27)18-30(32-36-11-14-42(32)20-23-5-4-7-25(16-23)33(44)45)39-34(46)41-12-9-28(10-13-41)43-21-26-6-2-3-8-29(26)38-35(43)47/h2-8,11,14-17,19,28,30H,9-10,12-13,18,20-21H2,1H3,(H,37,40)(H,38,47)(H,39,46)(H,44,45)
InChIKeyKPEWDVOREOIBEM-UHFFFAOYSA-N
MW632.73 g/mol
LogP5.32
Rot. Bonds8

About 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid

3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 11319634) has the molecular formula C35H36N8O4 and a molecular weight of 632.73 g/mol. Its IUPAC name is 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID11319634
Molecular FormulaC35H36N8O4
Molecular Weight632.73 g/mol
Exact Mass632.29
IUPAC Name3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2cccc(C(=O)O)c2)cc2cn[nH]c12
InChIInChI=1S/C35H36N8O4/c1-22-15-24(17-27-19-37-40-31(22)27)18-30(32-36-11-14-42(32)20-23-5-4-7-25(16-23)33(44)45)39-34(46)41-12-9-28(10-13-41)43-21-26-6-2-3-8-29(26)38-35(43)47/h2-8,11,14-17,19,28,30H,9-10,12-13,18,20-21H2,1H3,(H,37,40)(H,38,47)(H,39,46)(H,44,45)
InChIKeyKPEWDVOREOIBEM-UHFFFAOYSA-N
XLogP5.32
TPSA148.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid (CID 11319634) is 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2cccc(C(=O)O)c2)cc2cn[nH]c12.
What is the InChIKey of 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is KPEWDVOREOIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O4/c1-22-15-24(17-27-19-37-40-31(22)27)18-30(32-36-11-14-42(32)20-23-5-4-7-25(16-23)33(44)45)39-34(46)41-12-9-28(10-13-41)43-21-26-6-2-3-8-29(26)38-35(43)47/h2-8,11,14-17,19,28,30H,9-10,12-13,18,20-21H2,1H3,(H,37,40)(H,38,47)(H,39,46)(H,44,45).
What are the key properties of 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid?
3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 632.73 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(7-methyl-1H-indazol-5-yl)-1-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11319634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).