7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C48H48F2N16O8S — CID 10148207

IUPAC7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNC(=N\c1ccc(S(=O)(=O)c2ccc(/N=C(N)/N=C(\N)N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1)/N=C(\N)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C48H48F2N16O8S/c49-35-21-31-37(67)33(43(69)70)23-65(27-5-6-27)39(31)57-41(35)61-13-17-63(18-14-61)47(53)59-45(51)55-25-1-9-29(10-2-25)75(73,74)30-11-3-26(4-12-30)56-46(52)60-48(54)64-19-15-62(16-20-64)42-36(50)22-32-38(68)34(44(71)72)24-66(28-7-8-28)40(32)58-42/h1-4,9-12,21-24,27-28H,5-8,13-20H2,(H,69,70)(H,71,72)(H4,51,53,55,59)(H4,52,54,56,60)
InChIKeyHMPKNBWLOVRGDJ-UHFFFAOYSA-N
MW1047.08 g/mol
LogP2.45
Rot. Bonds10

About 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10148207) has the molecular formula C48H48F2N16O8S and a molecular weight of 1047.08 g/mol. Its IUPAC name is 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID10148207
Molecular FormulaC48H48F2N16O8S
Molecular Weight1047.08 g/mol
Exact Mass1046.35
IUPAC Name7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNC(=N\c1ccc(S(=O)(=O)c2ccc(/N=C(N)/N=C(\N)N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1)/N=C(\N)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C48H48F2N16O8S/c49-35-21-31-37(67)33(43(69)70)23-65(27-5-6-27)39(31)57-41(35)61-13-17-63(18-14-61)47(53)59-45(51)55-25-1-9-29(10-2-25)75(73,74)30-11-3-26(4-12-30)56-46(52)60-48(54)64-19-15-62(16-20-64)42-36(50)22-32-38(68)34(44(71)72)24-66(28-7-8-28)40(32)58-42/h1-4,9-12,21-24,27-28H,5-8,13-20H2,(H,69,70)(H,71,72)(H4,51,53,55,59)(H4,52,54,56,60)
InChIKeyHMPKNBWLOVRGDJ-UHFFFAOYSA-N
XLogP2.45
TPSA345.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.08
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 91090260
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
1-cyclopropyl-6-fluoro-7-[4-[4-[(E)-hydroxyiminomethyl]triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 46889094
1-cyclopropyl-6-fluoro-4-oxo-7-pyrrol-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 70462520
1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(N'-methylcarbamimidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119036
7-[(3S,4R)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383038
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383090
1-cyclopropyl-6-fluoro-7-[4-[4-(1-hydroxyethyl)triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 46889092
7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862065
7-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15713457
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyridin-4-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 15231291
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyrimidin-2-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 19959049

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10148207) is 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is NC(=N\c1ccc(S(=O)(=O)c2ccc(/N=C(N)/N=C(\N)N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1)/N=C(\N)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is HMPKNBWLOVRGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F2N16O8S/c49-35-21-31-37(67)33(43(69)70)23-65(27-5-6-27)39(31)57-41(35)61-13-17-63(18-14-61)47(53)59-45(51)55-25-1-9-29(10-2-25)75(73,74)30-11-3-26(4-12-30)56-46(52)60-48(54)64-19-15-62(16-20-64)42-36(50)22-32-38(68)34(44(71)72)24-66(28-7-8-28)40(32)58-42/h1-4,9-12,21-24,27-28H,5-8,13-20H2,(H,69,70)(H,71,72)(H4,51,53,55,59)(H4,52,54,56,60).
What are the key properties of 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 1047.08 g/mol, XLogP of 2.45, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(E)-N'-[N'-[4-[4-[[amino-[(E)-[amino-[4-(6-carboxy-8-cyclopropyl-3-fluoro-5-oxo-1,8-naphthyridin-2-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10148207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).