ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate

C23H31N3O6 — CID 56565127

IUPACethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)CC1
InChIInChI=1S/C23H31N3O6/c1-5-32-22(31)14-6-8-26(9-7-14)19(28)13-25(4)21(30)16-10-15-17(24-20(16)29)11-23(2,3)12-18(15)27/h10,14H,5-9,11-13H2,1-4H3,(H,24,29)
InChIKeyGOUMIQNSANBXRG-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.40
Rot. Bonds5

About ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 56565127) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID56565127
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nameethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)CC1
InChIInChI=1S/C23H31N3O6/c1-5-32-22(31)14-6-8-26(9-7-14)19(28)13-25(4)21(30)16-10-15-17(24-20(16)29)11-23(2,3)12-18(15)27/h10,14H,5-9,11-13H2,1-4H3,(H,24,29)
InChIKeyGOUMIQNSANBXRG-UHFFFAOYSA-N
XLogP1.40
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate (CID 56565127) is ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)CC1.
What is the InChIKey of ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is GOUMIQNSANBXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-5-32-22(31)14-6-8-26(9-7-14)19(28)13-25(4)21(30)16-10-15-17(24-20(16)29)11-23(2,3)12-18(15)27/h10,14H,5-9,11-13H2,1-4H3,(H,24,29).
What are the key properties of ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 56565127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).