1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

C28H30FN3O6 — CID 140930736

IUPAC1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESC#CCC(CC#C)COC(=O)OC(C)OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C28H30FN3O6/c1-4-6-19(7-5-2)17-36-28(35)38-18(3)37-27(34)22-16-32(20-8-9-20)24-15-25(31-12-10-30-11-13-31)23(29)14-21(24)26(22)33/h1-2,14-16,18-20,30H,6-13,17H2,3H3
InChIKeyIWIWKKGWGKEFOS-UHFFFAOYSA-N
MW523.56 g/mol
LogP3.20
Rot. Bonds9

About 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 140930736) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Name1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
PubChem CID140930736
Molecular FormulaC28H30FN3O6
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESC#CCC(CC#C)COC(=O)OC(C)OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C28H30FN3O6/c1-4-6-19(7-5-2)17-36-28(35)38-18(3)37-27(34)22-16-32(20-8-9-20)24-15-25(31-12-10-30-11-13-31)23(29)14-21(24)26(22)33/h1-2,14-16,18-20,30H,6-13,17H2,3H3
InChIKeyIWIWKKGWGKEFOS-UHFFFAOYSA-N
XLogP3.20
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 147861187
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 140930752
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxoquinoline-3-carboxylate
CID 140930743
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)
CID 25154790
5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid
CID 52950357
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;(2S)-2,6-diaminohexanal
CID 18393348

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The IUPAC name of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 140930736) is 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.
What is the SMILES notation for 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The canonical SMILES for 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is C#CCC(CC#C)COC(=O)OC(C)OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The InChIKey is IWIWKKGWGKEFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-4-6-19(7-5-2)17-36-28(35)38-18(3)37-27(34)22-16-32(20-8-9-20)24-15-25(31-12-10-30-11-13-31)23(29)14-21(24)26(22)33/h1-2,14-16,18-20,30H,6-13,17H2,3H3.
What are the key properties of 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 140930736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).