tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C44H56N4O8 — CID 163617311

IUPACtert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESC=CCCC(=O)OCn1c(=O)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc2ccccc21.CC(C)(C)OC(=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C25H32N2O5.C19H24N2O3/c1-5-6-11-22(28)31-17-27-21-10-8-7-9-19(21)16-20(23(27)29)18-12-14-26(15-13-18)24(30)32-25(2,3)4;1-19(2,3)24-18(23)21-10-8-13(9-11-21)15-12-14-6-4-5-7-16(14)20-17(15)22/h5,7-10,16,18H,1,6,11-15,17H2,2-4H3;4-7,12-13H,8-11H2,1-3H3,(H,20,22)
InChIKeyHLCBSGKMNGLTGA-UHFFFAOYSA-N
MW768.95 g/mol
LogP8.23
Rot. Bonds7

About tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 163617311) has the molecular formula C44H56N4O8 and a molecular weight of 768.95 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID163617311
Molecular FormulaC44H56N4O8
Molecular Weight768.95 g/mol
Exact Mass768.41
IUPAC Nametert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESC=CCCC(=O)OCn1c(=O)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc2ccccc21.CC(C)(C)OC(=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C25H32N2O5.C19H24N2O3/c1-5-6-11-22(28)31-17-27-21-10-8-7-9-19(21)16-20(23(27)29)18-12-14-26(15-13-18)24(30)32-25(2,3)4;1-19(2,3)24-18(23)21-10-8-13(9-11-21)15-12-14-6-4-5-7-16(14)20-17(15)22/h5,7-10,16,18H,1,6,11-15,17H2,2-4H3;4-7,12-13H,8-11H2,1-3H3,(H,20,22)
InChIKeyHLCBSGKMNGLTGA-UHFFFAOYSA-N
XLogP8.23
TPSA140.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
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ethyl 6-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
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[1-methyl-4-[4-[(2S)-2-[[7-methyl-2-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)indazol-5-yl]methyl]-4-[4-[1-(2-methylpent-4-en-2-yloxycarbonyloxymethyl)-2-oxoquinolin-3-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl 2-methylpent-4-en-2-yl carbonate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 163617311) is tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is C=CCCC(=O)OCn1c(=O)c(C2CCN(C(=O)OC(C)(C)C)CC2)cc2ccccc21.CC(C)(C)OC(=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is HLCBSGKMNGLTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5.C19H24N2O3/c1-5-6-11-22(28)31-17-27-21-10-8-7-9-19(21)16-20(23(27)29)18-12-14-26(15-13-18)24(30)32-25(2,3)4;1-19(2,3)24-18(23)21-10-8-13(9-11-21)15-12-14-6-4-5-7-16(14)20-17(15)22/h5,7-10,16,18H,1,6,11-15,17H2,2-4H3;4-7,12-13H,8-11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 768.95 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-1-(pent-4-enoyloxymethyl)quinolin-3-yl]piperidine-1-carboxylate;tert-butyl 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163617311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).