[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate

C36H44N6O3 — CID 44583379

IUPAC[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4cn3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H44N6O3/c1-25-19-26(20-30-24-38-39-34(25)30)21-33(35(43)41-17-11-31(12-18-41)40-13-5-2-6-14-40)45-36(44)42-15-9-27(10-16-42)32-22-28-7-3-4-8-29(28)23-37-32/h3-4,7-8,19-20,22-24,27,31,33H,2,5-6,9-18,21H2,1H3,(H,38,39)/t33-/m1/s1
InChIKeyXUQJHQJCHONDRE-MGBGTMOVSA-N
MW608.79 g/mol
LogP5.82
Rot. Bonds6

About [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate

[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate (PubChem CID 44583379) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 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-isoquinolin-3-ylpiperidine-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-isoquinolin-3-ylpiperidine-1-carboxylate
PubChem CID44583379
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC Name[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate
SMILESCc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4cn3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H44N6O3/c1-25-19-26(20-30-24-38-39-34(25)30)21-33(35(43)41-17-11-31(12-18-41)40-13-5-2-6-14-40)45-36(44)42-15-9-27(10-16-42)32-22-28-7-3-4-8-29(28)23-37-32/h3-4,7-8,19-20,22-24,27,31,33H,2,5-6,9-18,21H2,1H3,(H,38,39)/t33-/m1/s1
InChIKeyXUQJHQJCHONDRE-MGBGTMOVSA-N
XLogP5.82
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 55.82
H-Bond Donors ≤ 51
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-isoquinolin-3-ylpiperidine-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-isoquinolin-3-ylpiperidine-1-carboxylate (CID 44583379) is [(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-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-isoquinolin-3-ylpiperidine-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-isoquinolin-3-ylpiperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4cn3)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-isoquinolin-3-ylpiperidine-1-carboxylate?
The InChIKey is XUQJHQJCHONDRE-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-25-19-26(20-30-24-38-39-34(25)30)21-33(35(43)41-17-11-31(12-18-41)40-13-5-2-6-14-40)45-36(44)42-15-9-27(10-16-42)32-22-28-7-3-4-8-29(28)23-37-32/h3-4,7-8,19-20,22-24,27,31,33H,2,5-6,9-18,21H2,1H3,(H,38,39)/t33-/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-isoquinolin-3-ylpiperidine-1-carboxylate?
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-isoquinolin-3-ylpiperidine-1-carboxylate has a molecular weight of 608.79 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 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-isoquinolin-3-ylpiperidine-1-carboxylate is sourced from PubChem (CID 44583379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).