ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate

C27H31N3O4 — CID 50838501

IUPACethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3nc4ccccc4n(CC(C)C)c3=O)cc2)CC1
InChIInChI=1S/C27H31N3O4/c1-4-34-27(33)21-13-15-29(16-14-21)25(31)20-11-9-19(10-12-20)24-26(32)30(17-18(2)3)23-8-6-5-7-22(23)28-24/h5-12,18,21H,4,13-17H2,1-3H3
InChIKeyQGRBSQHGKOTRPM-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.13
Rot. Bonds6

About ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 50838501) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate
PubChem CID50838501
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3nc4ccccc4n(CC(C)C)c3=O)cc2)CC1
InChIInChI=1S/C27H31N3O4/c1-4-34-27(33)21-13-15-29(16-14-21)25(31)20-11-9-19(10-12-20)24-26(32)30(17-18(2)3)23-8-6-5-7-22(23)28-24/h5-12,18,21H,4,13-17H2,1-3H3
InChIKeyQGRBSQHGKOTRPM-UHFFFAOYSA-N
XLogP4.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-1-(2-methylpropyl)quinoxalin-2-one
CID 50838544
1-(2-methylpropyl)-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]quinoxalin-2-one
CID 50838535
N-[(2R)-butan-2-yl]-4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzamide
CID 92898885
4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 50838551
ethyl 1-[2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetyl]piperidine-4-carboxylate
CID 46356947
ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate
CID 5322819
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16625178
ethyl 1-[(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93058035
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 93301680

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate (CID 50838501) is ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(-c3nc4ccccc4n(CC(C)C)c3=O)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate?
The InChIKey is QGRBSQHGKOTRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-34-27(33)21-13-15-29(16-14-21)25(31)20-11-9-19(10-12-20)24-26(32)30(17-18(2)3)23-8-6-5-7-22(23)28-24/h5-12,18,21H,4,13-17H2,1-3H3.
What are the key properties of ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 50838501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).