[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C33H32N6O3 — CID 11295951

IUPAC[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIInChI=1S/C33H32N6O3/c1-21-14-22(15-26-19-35-37-31(21)26)16-30(29-17-23-6-2-3-7-24(23)18-34-29)42-33(41)38-12-10-27(11-13-38)39-20-25-8-4-5-9-28(25)36-32(39)40/h2-9,14-15,17-19,27,30H,10-13,16,20H2,1H3,(H,35,37)(H,36,40)
InChIKeyBOVHPYCITWCKTH-UHFFFAOYSA-N
MW560.66 g/mol
LogP6.35
Rot. Bonds5

About [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11295951) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID11295951
Molecular FormulaC33H32N6O3
Molecular Weight560.66 g/mol
Exact Mass560.25
IUPAC Name[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIInChI=1S/C33H32N6O3/c1-21-14-22(15-26-19-35-37-31(21)26)16-30(29-17-23-6-2-3-7-24(23)18-34-29)42-33(41)38-12-10-27(11-13-38)39-20-25-8-4-5-9-28(25)36-32(39)40/h2-9,14-15,17-19,27,30H,10-13,16,20H2,1H3,(H,35,37)(H,36,40)
InChIKeyBOVHPYCITWCKTH-UHFFFAOYSA-N
XLogP6.35
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11295951) is [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12.
What is the InChIKey of [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is BOVHPYCITWCKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-21-14-22(15-26-19-35-37-31(21)26)16-30(29-17-23-6-2-3-7-24(23)18-34-29)42-33(41)38-12-10-27(11-13-38)39-20-25-8-4-5-9-28(25)36-32(39)40/h2-9,14-15,17-19,27,30H,10-13,16,20H2,1H3,(H,35,37)(H,36,40).
What are the key properties of [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11295951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).