[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C35H38FN7O4 — CID 59424294

IUPAC[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(c3ccccn3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H38FN7O4/c1-22-17-23(18-26-20-38-40-31(22)26)19-30(33(44)41-13-8-24(9-14-41)29-7-2-3-12-37-29)47-35(46)42-15-10-27(11-16-42)43-21-25-5-4-6-28(36)32(25)39-34(43)45/h2-7,12,17-18,20,24,27,30H,8-11,13-16,19,21H2,1H3,(H,38,40)(H,39,45)
InChIKeyUGDYITNTXKJGCC-UHFFFAOYSA-N
MW639.73 g/mol
LogP5.37
Rot. Bonds6

About [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 59424294) has the molecular formula C35H38FN7O4 and a molecular weight of 639.73 g/mol. Its IUPAC name is [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID59424294
Molecular FormulaC35H38FN7O4
Molecular Weight639.73 g/mol
Exact Mass639.30
IUPAC Name[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(c3ccccn3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H38FN7O4/c1-22-17-23(18-26-20-38-40-31(22)26)19-30(33(44)41-13-8-24(9-14-41)29-7-2-3-12-37-29)47-35(46)42-15-10-27(11-16-42)43-21-25-5-4-6-28(36)32(25)39-34(43)45/h2-7,12,17-18,20,24,27,30H,8-11,13-16,19,21H2,1H3,(H,38,40)(H,39,45)
InChIKeyUGDYITNTXKJGCC-UHFFFAOYSA-N
XLogP5.37
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 59424294) is [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(c3ccccn3)CC2)cc2cn[nH]c12.
What is the InChIKey of [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is UGDYITNTXKJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O4/c1-22-17-23(18-26-20-38-40-31(22)26)19-30(33(44)41-13-8-24(9-14-41)29-7-2-3-12-37-29)47-35(46)42-15-10-27(11-16-42)43-21-25-5-4-6-28(36)32(25)39-34(43)45/h2-7,12,17-18,20,24,27,30H,8-11,13-16,19,21H2,1H3,(H,38,40)(H,39,45).
What are the key properties of [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-pyridin-2-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59424294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).