(E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid

C27H34FN3O5 — CID 118864809

IUPAC(E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid
SMILESCc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(/C=C/C(=O)O)cc(=O)n(C3CC3)c12
InChIInChI=1S/C27H34FN3O5/c1-15-24-20(17(6-9-23(33)34)12-22(32)31(24)19-7-8-19)13-21(28)25(15)30-11-10-18(14-30)16(2)29-26(35)36-27(3,4)5/h6,9,12-13,16,18-19H,7-8,10-11,14H2,1-5H3,(H,29,35)(H,33,34)/b9-6+/t16-,18+/m0/s1
InChIKeyICYPFDMHZUGMTQ-SEHGVRFQSA-N
MW499.58 g/mol
LogP4.62
Rot. Bonds6

About (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid

(E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid (PubChem CID 118864809) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid
PubChem CID118864809
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Name(E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid
SMILESCc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(/C=C/C(=O)O)cc(=O)n(C3CC3)c12
InChIInChI=1S/C27H34FN3O5/c1-15-24-20(17(6-9-23(33)34)12-22(32)31(24)19-7-8-19)13-21(28)25(15)30-11-10-18(14-30)16(2)29-26(35)36-27(3,4)5/h6,9,12-13,16,18-19H,7-8,10-11,14H2,1-5H3,(H,29,35)(H,33,34)/b9-6+/t16-,18+/m0/s1
InChIKeyICYPFDMHZUGMTQ-SEHGVRFQSA-N
XLogP4.62
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-3,8-dimethyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 130287826
ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate
CID 118864736
methyl 3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-ynoate
CID 118864573
tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 69074390
1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10027825
tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate
CID 158773861
tert-butyl N-[[1-(1-cyclopropyl-4-ethenyl-6-fluoro-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methyl]carbamate
CID 130287842
1-cyclopropyl-8-ethyl-6-fluoro-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid
CID 118864560
tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate
CID 69070387
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylic acid;ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-3-carboxylate;hydrochloride
CID 160630431
tert-butyl N-[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-cyanoethyl]carbamate
CID 69449387
N-[(1S)-1-[(3R)-1-[1-cyclopropyl-4-[2-(dimethylamino)ethoxy]-6-fluoro-8-methyl-2-oxoquinolin-7-yl]pyrrolidin-3-yl]ethyl]acetamide
CID 118864569

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid (CID 118864809) is (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid is Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(/C=C/C(=O)O)cc(=O)n(C3CC3)c12.
What is the InChIKey of (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid?
The InChIKey is ICYPFDMHZUGMTQ-SEHGVRFQSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-15-24-20(17(6-9-23(33)34)12-22(32)31(24)19-7-8-19)13-21(28)25(15)30-11-10-18(14-30)16(2)29-26(35)36-27(3,4)5/h6,9,12-13,16,18-19H,7-8,10-11,14H2,1-5H3,(H,29,35)(H,33,34)/b9-6+/t16-,18+/m0/s1.
What are the key properties of (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid?
(E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid has a molecular weight of 499.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 118864809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).