2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

C32H36FN3O8 — CID 147861187

IUPAC2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESC#CCC(CC#C)COC(=O)OCOC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H36FN3O8/c1-6-8-21(9-7-2)19-41-31(40)43-20-42-29(38)24-18-36(22-10-11-22)26-17-27(25(33)16-23(26)28(24)37)34-12-14-35(15-13-34)30(39)44-32(3,4)5/h1-2,16-18,21-22H,8-15,19-20H2,3-5H3
InChIKeyHWSUXWNLGULLKH-UHFFFAOYSA-N
MW609.65 g/mol
LogP4.46
Rot. Bonds9

About 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 147861187) has the molecular formula C32H36FN3O8 and a molecular weight of 609.65 g/mol. Its IUPAC name is 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID147861187
Molecular FormulaC32H36FN3O8
Molecular Weight609.65 g/mol
Exact Mass609.25
IUPAC Name2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESC#CCC(CC#C)COC(=O)OCOC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H36FN3O8/c1-6-8-21(9-7-2)19-41-31(40)43-20-42-29(38)24-18-36(22-10-11-22)26-17-27(25(33)16-23(26)28(24)37)34-12-14-35(15-13-34)30(39)44-32(3,4)5/h1-2,16-18,21-22H,8-15,19-20H2,3-5H3
InChIKeyHWSUXWNLGULLKH-UHFFFAOYSA-N
XLogP4.46
TPSA116.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[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
cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 7762016
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
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
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15748392
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15537057
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(imidazole-1-carbonyl)quinolin-4-one
CID 175207846

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of 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) is 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is C#CCC(CC#C)COC(=O)OCOC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)cc2c1=O.
What is the InChIKey of 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is HWSUXWNLGULLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O8/c1-6-8-21(9-7-2)19-41-31(40)43-20-42-29(38)24-18-36(22-10-11-22)26-17-27(25(33)16-23(26)28(24)37)34-12-14-35(15-13-34)30(39)44-32(3,4)5/h1-2,16-18,21-22H,8-15,19-20H2,3-5H3.
What are the key properties of 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?
2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 609.65 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 147861187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).