ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate

C27H36FN3O5 — CID 10505595

IUPACethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](C)[C@H](N(C)C(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C27H36FN3O5/c1-8-35-25(33)19-11-18(17-9-10-17)22-16(3)23(20(28)13-31(22)24(19)32)30-12-15(2)21(14-30)29(7)26(34)36-27(4,5)6/h11,13,15,17,21H,8-10,12,14H2,1-7H3/t15-,21-/m1/s1
InChIKeyJQAFMDKMKOPIFI-QVKFZJNVSA-N
MW501.60 g/mol
LogP4.49
Rot. Bonds5

About ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 10505595) 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-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
PubChem CID10505595
Molecular FormulaC27H36FN3O5
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Nameethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](C)[C@H](N(C)C(=O)OC(C)(C)C)C3)c(F)cn2c1=O
InChIInChI=1S/C27H36FN3O5/c1-8-35-25(33)19-11-18(17-9-10-17)22-16(3)23(20(28)13-31(22)24(19)32)30-12-15(2)21(14-30)29(7)26(34)36-27(4,5)6/h11,13,15,17,21H,8-10,12,14H2,1-7H3/t15-,21-/m1/s1
InChIKeyJQAFMDKMKOPIFI-QVKFZJNVSA-N
XLogP4.49
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-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-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate (CID 10505595) is ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](C)[C@H](N(C)C(=O)OC(C)(C)C)C3)c(F)cn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is JQAFMDKMKOPIFI-QVKFZJNVSA-N. The full InChI is InChI=1S/C27H36FN3O5/c1-8-35-25(33)19-11-18(17-9-10-17)22-16(3)23(20(28)13-31(22)24(19)32)30-12-15(2)21(14-30)29(7)26(34)36-27(4,5)6/h11,13,15,17,21H,8-10,12,14H2,1-7H3/t15-,21-/m1/s1.
What are the key properties of ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 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-[(3R,4S)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 10505595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).