benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C31H39N3O6 — CID 22611879

IUPACbenzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCNC(=O)C1Cc2ccccc2N(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C31H39N3O6/c1-2-39-29(36)14-17-32-30(37)26-20-25-10-6-7-11-27(25)34(21-26)28(35)13-12-23-15-18-33(19-16-23)31(38)40-22-24-8-4-3-5-9-24/h3-11,23,26H,2,12-22H2,1H3,(H,32,37)
InChIKeyZWXUFFZATDUIMW-UHFFFAOYSA-N
MW549.67 g/mol
LogP4.09
Rot. Bonds10

About benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 22611879) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID22611879
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Namebenzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCNC(=O)C1Cc2ccccc2N(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C31H39N3O6/c1-2-39-29(36)14-17-32-30(37)26-20-25-10-6-7-11-27(25)34(21-26)28(35)13-12-23-15-18-33(19-16-23)31(38)40-22-24-8-4-3-5-9-24/h3-11,23,26H,2,12-22H2,1H3,(H,32,37)
InChIKeyZWXUFFZATDUIMW-UHFFFAOYSA-N
XLogP4.09
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid
CID 22612016
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70086052
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
CID 3776046
benzyl 4-[2-[ethyl(methyl)amino]ethylcarbamoyl]piperidine-1-carboxylate
CID 60592903
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 86584072
benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
CID 3416715

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 22611879) is benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CCOC(=O)CCNC(=O)C1Cc2ccccc2N(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is ZWXUFFZATDUIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-2-39-29(36)14-17-32-30(37)26-20-25-10-6-7-11-27(25)34(21-26)28(35)13-12-23-15-18-33(19-16-23)31(38)40-22-24-8-4-3-5-9-24/h3-11,23,26H,2,12-22H2,1H3,(H,32,37).
What are the key properties of benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 22611879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).