1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid

C24H33N3O6 — CID 86589541

IUPAC1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)n2ccc(N3CCC(CCNC(=O)OC(C)(C)C)C3)c(OC)c12
InChIInChI=1S/C24H33N3O6/c1-6-16-13-17(22(29)30)21(28)27-12-9-18(20(32-5)19(16)27)26-11-8-15(14-26)7-10-25-23(31)33-24(2,3)4/h9,12-13,15H,6-8,10-11,14H2,1-5H3,(H,25,31)(H,29,30)
InChIKeyLOQWAUQJRJIJAR-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.31
Rot. Bonds7

About 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid

1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 86589541) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID86589541
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)n2ccc(N3CCC(CCNC(=O)OC(C)(C)C)C3)c(OC)c12
InChIInChI=1S/C24H33N3O6/c1-6-16-13-17(22(29)30)21(28)27-12-9-18(20(32-5)19(16)27)26-11-8-15(14-26)7-10-25-23(31)33-24(2,3)4/h9,12-13,15H,6-8,10-11,14H2,1-5H3,(H,25,31)(H,29,30)
InChIKeyLOQWAUQJRJIJAR-UHFFFAOYSA-N
XLogP3.31
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 83982069
tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
CID 89272020
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
1-ethyl-8-methoxy-7-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 69053770
1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
CID 87223471
tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
CID 68853923
tert-butyl N-[2-(1-butanoylpiperidin-4-yl)ethyl]carbamate
CID 177056107
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
2-fluoro-3-methoxy-4-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]benzoic acid
CID 68698989
8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56959108

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid (CID 86589541) is 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)n2ccc(N3CCC(CCNC(=O)OC(C)(C)C)C3)c(OC)c12.
What is the InChIKey of 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is LOQWAUQJRJIJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-6-16-13-17(22(29)30)21(28)27-12-9-18(20(32-5)19(16)27)26-11-8-15(14-26)7-10-25-23(31)33-24(2,3)4/h9,12-13,15H,6-8,10-11,14H2,1-5H3,(H,25,31)(H,29,30).
What are the key properties of 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 86589541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).