1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde

C35H50FN3O14P2 — CID 90746107

IUPAC1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde
SMILESC=O.C=O.CCCOP(=O)(OCCC)C(CCCC(=O)OC(C)OC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C)P=O
InChIInChI=1S/C33H46FN3O12P2.2CH2O/c1-6-15-46-51(44,47-16-7-2)27(50-43)10-8-9-26(38)48-21(4)49-33(42)36-14-13-35(18-20(36)3)29-25(34)17-23-28(31(29)45-5)37(22-11-12-22)19-24(30(23)39)32(40)41;2*1-2/h17,19-22,27H,6-16,18H2,1-5H3,(H,40,41);2*1H2
InChIKeyKSWOKJJHHOLXAG-UHFFFAOYSA-N
MW817.74 g/mol
LogP6.18
Rot. Bonds18

About 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde

1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde (PubChem CID 90746107) has the molecular formula C35H50FN3O14P2 and a molecular weight of 817.74 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde
PubChem CID90746107
Molecular FormulaC35H50FN3O14P2
Molecular Weight817.74 g/mol
Exact Mass817.28
IUPAC Name1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde
SMILESC=O.C=O.CCCOP(=O)(OCCC)C(CCCC(=O)OC(C)OC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C)P=O
InChIInChI=1S/C33H46FN3O12P2.2CH2O/c1-6-15-46-51(44,47-16-7-2)27(50-43)10-8-9-26(38)48-21(4)49-33(42)36-14-13-35(18-20(36)3)29-25(34)17-23-28(31(29)45-5)37(22-11-12-22)19-24(30(23)39)32(40)41;2*1-2/h17,19-22,27H,6-16,18H2,1-5H3,(H,40,41);2*1H2
InChIKeyKSWOKJJHHOLXAG-UHFFFAOYSA-N
XLogP6.18
TPSA214.35 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.74
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59845476
1-cyclopropyl-7-(4-dimethoxyphosphoryl-3-methylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58600511
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 90387163
1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 157223847
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187243
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771587
[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid
CID 160989562
1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 118608909
tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 25139211

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde?
The IUPAC name of 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde (CID 90746107) is 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde.
What is the SMILES notation for 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde?
The canonical SMILES for 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde is C=O.C=O.CCCOP(=O)(OCCC)C(CCCC(=O)OC(C)OC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C)P=O.
What is the InChIKey of 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde?
The InChIKey is KSWOKJJHHOLXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O12P2.2CH2O/c1-6-15-46-51(44,47-16-7-2)27(50-43)10-8-9-26(38)48-21(4)49-33(42)36-14-13-35(18-20(36)3)29-25(34)17-23-28(31(29)45-5)37(22-11-12-22)19-24(30(23)39)32(40)41;2*1-2/h17,19-22,27H,6-16,18H2,1-5H3,(H,40,41);2*1H2.
What are the key properties of 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde?
1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde has a molecular weight of 817.74 g/mol, XLogP of 6.18, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde is sourced from PubChem (CID 90746107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).