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

C29H29BrN6O3 — CID 70685565

IUPAC[2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(Br)[nH]nc12
InChIInChI=1S/C29H29BrN6O3/c1-18-14-19(15-22-26(18)33-34-27(22)30)16-25(24-8-4-5-11-31-24)39-29(38)35-12-9-21(10-13-35)36-17-20-6-2-3-7-23(20)32-28(36)37/h2-8,11,14-15,21,25H,9-10,12-13,16-17H2,1H3,(H,32,37)(H,33,34)
InChIKeyOPUCQNJGOJYKGQ-UHFFFAOYSA-N
MW589.49 g/mol
LogP5.96
Rot. Bonds5

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

[2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 70685565) has the molecular formula C29H29BrN6O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID70685565
Molecular FormulaC29H29BrN6O3
Molecular Weight589.49 g/mol
Exact Mass588.15
IUPAC Name[2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(Br)[nH]nc12
InChIInChI=1S/C29H29BrN6O3/c1-18-14-19(15-22-26(18)33-34-27(22)30)16-25(24-8-4-5-11-31-24)39-29(38)35-12-9-21(10-13-35)36-17-20-6-2-3-7-23(20)32-28(36)37/h2-8,11,14-15,21,25H,9-10,12-13,16-17H2,1H3,(H,32,37)(H,33,34)
InChIKeyOPUCQNJGOJYKGQ-UHFFFAOYSA-N
XLogP5.96
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(+/-)-N-(1-(6-Bromopyridin-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11215446
[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
[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11308069
[1-(4-formyl-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11364682
[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11786642
[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
CID 70681361
[2-(7-methyl-3-phenyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 70681362
[2-(3-chloro-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 70685566
[2-(7-methyl-1H-indazol-5-yl)-1-(4-pyridin-4-yl-2-pyridinyl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 70689756
[1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 70691910
[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidin-1-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 70696075
2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylic acid
CID 11238250

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 70685565) is [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(Br)[nH]nc12.
What is the InChIKey of [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is OPUCQNJGOJYKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O3/c1-18-14-19(15-22-26(18)33-34-27(22)30)16-25(24-8-4-5-11-31-24)39-29(38)35-12-9-21(10-13-35)36-17-20-6-2-3-7-23(20)32-28(36)37/h2-8,11,14-15,21,25H,9-10,12-13,16-17H2,1H3,(H,32,37)(H,33,34).
What are the key properties of [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 589.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-7-methyl-2H-indazol-5-yl)-1-pyridin-2-ylethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70685565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).