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

C35H44FN7O4 — CID 11549159

IUPAC[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccc(F)cc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H44FN7O4/c1-23-17-24(18-26-21-37-39-32(23)26)19-31(33(44)41-13-7-28(8-14-41)40-11-3-2-4-12-40)47-35(46)42-15-9-29(10-16-42)43-22-25-5-6-27(36)20-30(25)38-34(43)45/h5-6,17-18,20-21,28-29,31H,2-4,7-16,19,22H2,1H3,(H,37,39)(H,38,45)/t31-/m1/s1
InChIKeyOMYMZQIZNWNMOZ-WJOKGBTCSA-N
MW645.78 g/mol
LogP5.05
Rot. Bonds6

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

[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11549159) has the molecular formula C35H44FN7O4 and a molecular weight of 645.78 g/mol. Its IUPAC name is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID11549159
Molecular FormulaC35H44FN7O4
Molecular Weight645.78 g/mol
Exact Mass645.34
IUPAC Name[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccc(F)cc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H44FN7O4/c1-23-17-24(18-26-21-37-39-32(23)26)19-31(33(44)41-13-7-28(8-14-41)40-11-3-2-4-12-40)47-35(46)42-15-9-29(10-16-42)43-22-25-5-6-27(36)20-30(25)38-34(43)45/h5-6,17-18,20-21,28-29,31H,2-4,7-16,19,22H2,1H3,(H,37,39)(H,38,45)/t31-/m1/s1
InChIKeyOMYMZQIZNWNMOZ-WJOKGBTCSA-N
XLogP5.05
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11549159) is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccc(F)cc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.
What is the InChIKey of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is OMYMZQIZNWNMOZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H44FN7O4/c1-23-17-24(18-26-21-37-39-32(23)26)19-31(33(44)41-13-7-28(8-14-41)40-11-3-2-4-12-40)47-35(46)42-15-9-29(10-16-42)43-22-25-5-6-27(36)20-30(25)38-34(43)45/h5-6,17-18,20-21,28-29,31H,2-4,7-16,19,22H2,1H3,(H,37,39)(H,38,45)/t31-/m1/s1.
What are the key properties of [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 645.78 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(7-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11549159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).