1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C52H59FN6O14 — CID 118707236

IUPAC1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C52H59FN6O14/c53-37-27-35-38(59(31-13-14-31)29-36(44(35)64)51(71)72)28-39(37)58-25-23-57(24-26-58)22-15-43(63)73-30-52(16-4-19-54-48(68)32-7-1-10-40(60)45(32)65,17-5-20-55-49(69)33-8-2-11-41(61)46(33)66)18-6-21-56-50(70)34-9-3-12-42(62)47(34)67/h1-3,7-12,27-29,31,60-62,65-67H,4-6,13-26,30H2,(H,54,68)(H,55,69)(H,56,70)(H,71,72)
InChIKeyALIQPRLGOJVXNI-UHFFFAOYSA-N
MW1011.07 g/mol
LogP5.08
Rot. Bonds23

About 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 118707236) has the molecular formula C52H59FN6O14 and a molecular weight of 1011.07 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID118707236
Molecular FormulaC52H59FN6O14
Molecular Weight1011.07 g/mol
Exact Mass1010.41
IUPAC Name1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C52H59FN6O14/c53-37-27-35-38(59(31-13-14-31)29-36(44(35)64)51(71)72)28-39(37)58-25-23-57(24-26-58)22-15-43(63)73-30-52(16-4-19-54-48(68)32-7-1-10-40(60)45(32)65,17-5-20-55-49(69)33-8-2-11-41(61)46(33)66)18-6-21-56-50(70)34-9-3-12-42(62)47(34)67/h1-3,7-12,27-29,31,60-62,65-67H,4-6,13-26,30H2,(H,54,68)(H,55,69)(H,56,70)(H,71,72)
InChIKeyALIQPRLGOJVXNI-UHFFFAOYSA-N
XLogP5.08
TPSA300.76 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001011.07
LogP ≤ 55.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935
7-[4-[[15-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methoxy]-15-oxopentadecanoyl]oxymethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 57402622
5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid
CID 52950357
7-[4-(4-azidobutyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 42625890
7-[4-[2-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71508484
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
7-[4-[2-[2-[2-[2-[[2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 122186529
1-cyclopropyl-7-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 134695273
1-cyclopropyl-7-[4-[3-[(3-ethyl-1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]propyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 58277123
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 122186570
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 118707236) is 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O.
What is the InChIKey of 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ALIQPRLGOJVXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59FN6O14/c53-37-27-35-38(59(31-13-14-31)29-36(44(35)64)51(71)72)28-39(37)58-25-23-57(24-26-58)22-15-43(63)73-30-52(16-4-19-54-48(68)32-7-1-10-40(60)45(32)65,17-5-20-55-49(69)33-8-2-11-41(61)46(33)66)18-6-21-56-50(70)34-9-3-12-42(62)47(34)67/h1-3,7-12,27-29,31,60-62,65-67H,4-6,13-26,30H2,(H,54,68)(H,55,69)(H,56,70)(H,71,72).
What are the key properties of 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1011.07 g/mol, XLogP of 5.08, 23 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[3-[5-[(2,3-dihydroxybenzoyl)amino]-2,2-bis[3-[(2,3-dihydroxybenzoyl)amino]propyl]pentoxy]-3-oxopropyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118707236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).