ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate

C27H36FN3O5 — CID 20792084

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C27H36FN3O5/c1-7-35-25(33)20-11-19(17-8-9-17)22-16(3)23(21(28)14-31(22)24(20)32)30-12-15(2)10-18(13-30)29-26(34)36-27(4,5)6/h11,14-15,17-18H,7-10,12-13H2,1-6H3,(H,29,34)/t15-,18-/m0/s1
InChIKeyVQURGBLTHUODAT-YJBOKZPZSA-N
MW501.60 g/mol
LogP4.54
Rot. Bonds5

About ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 20792084) has the molecular formula C27H36FN3O5 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate
PubChem CID20792084
Molecular FormulaC27H36FN3O5
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C27H36FN3O5/c1-7-35-25(33)20-11-19(17-8-9-17)22-16(3)23(21(28)14-31(22)24(20)32)30-12-15(2)10-18(13-30)29-26(34)36-27(4,5)6/h11,14-15,17-18H,7-10,12-13H2,1-6H3,(H,29,34)/t15-,18-/m0/s1
InChIKeyVQURGBLTHUODAT-YJBOKZPZSA-N
XLogP4.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate (CID 20792084) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is VQURGBLTHUODAT-YJBOKZPZSA-N. The full InChI is InChI=1S/C27H36FN3O5/c1-7-35-25(33)20-11-19(17-8-9-17)22-16(3)23(21(28)14-31(22)24(20)32)30-12-15(2)10-18(13-30)29-26(34)36-27(4,5)6/h11,14-15,17-18H,7-10,12-13H2,1-6H3,(H,29,34)/t15-,18-/m0/s1.
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 20792084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).