[4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium

C32H35FN3O12P2+ — CID 89381301

IUPAC[4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OCc3oc(=O)oc3-c3ccc([P+](O)(O)CP(=O)(O)O)cc3)cn(C3CC3)c12
InChIInChI=1S/C32H34FN3O12P2/c1-45-30-26-21(11-23(33)27(30)35-12-18-3-2-10-34-24(18)14-35)28(37)22(13-36(26)19-6-7-19)31(38)46-15-25-29(48-32(39)47-25)17-4-8-20(9-5-17)49(40,41)16-50(42,43)44/h4-5,8-9,11,13,18-19,24,34,40-41H,2-3,6-7,10,12,14-16H2,1H3,(H-,42,43,44)/p+1
InChIKeyFKPAKDQISMRQTN-UHFFFAOYSA-O
MW734.59 g/mol
LogP2.84
Rot. Bonds10

About [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium

[4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium (PubChem CID 89381301) has the molecular formula C32H35FN3O12P2+ and a molecular weight of 734.59 g/mol. Its IUPAC name is [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium.

Molecular Properties

Compound Name[4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium
PubChem CID89381301
Molecular FormulaC32H35FN3O12P2+
Molecular Weight734.59 g/mol
Exact Mass734.17
IUPAC Name[4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OCc3oc(=O)oc3-c3ccc([P+](O)(O)CP(=O)(O)O)cc3)cn(C3CC3)c12
InChIInChI=1S/C32H34FN3O12P2/c1-45-30-26-21(11-23(33)27(30)35-12-18-3-2-10-34-24(18)14-35)28(37)22(13-36(26)19-6-7-19)31(38)46-15-25-29(48-32(39)47-25)17-4-8-20(9-5-17)49(40,41)16-50(42,43)44/h4-5,8-9,11,13,18-19,24,34,40-41H,2-3,6-7,10,12,14-16H2,1H3,(H-,42,43,44)/p+1
InChIKeyFKPAKDQISMRQTN-UHFFFAOYSA-O
XLogP2.84
TPSA214.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.59
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium with MolForge

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Related Compounds

[[4-[[2-[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]phenyl]-phosphonomethyl]phosphonic acid
CID 59845573
[1-[4-[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxyphenyl]-2-oxoethyl]phosphonic acid
CID 59845440
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N,N-diethyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952109
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
CID 175168735
7-[(4aS,7aS)-1-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59845513
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-N-[(E)-furan-3-ylmethylideneamino]-8-methoxy-4-oxoquinoline-3-carboxamide
CID 171365014
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46916954
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;copper(1+);1,10-phenanthroline;chloride;tetrafluoroborate
CID 52918282
[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 90386682

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium?
The IUPAC name of [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium (CID 89381301) is [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium.
What is the SMILES notation for [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium?
The canonical SMILES for [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OCc3oc(=O)oc3-c3ccc([P+](O)(O)CP(=O)(O)O)cc3)cn(C3CC3)c12.
What is the InChIKey of [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium?
The InChIKey is FKPAKDQISMRQTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34FN3O12P2/c1-45-30-26-21(11-23(33)27(30)35-12-18-3-2-10-34-24(18)14-35)28(37)22(13-36(26)19-6-7-19)31(38)46-15-25-29(48-32(39)47-25)17-4-8-20(9-5-17)49(40,41)16-50(42,43)44/h4-5,8-9,11,13,18-19,24,34,40-41H,2-3,6-7,10,12,14-16H2,1H3,(H-,42,43,44)/p+1.
What are the key properties of [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium?
[4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium has a molecular weight of 734.59 g/mol, XLogP of 2.84, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxymethyl]-2-oxo-1,3-dioxol-4-yl]phenyl]-dihydroxy-(phosphonomethyl)phosphanium is sourced from PubChem (CID 89381301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).