[[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

C30H35FN4O11P2 — CID 59845573

IUPAC[[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
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)Nc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)cn(C3CC3)c12
InChIInChI=1S/C30H35FN4O11P2/c1-45-28-25-20(11-22(31)26(28)34-12-17-3-2-10-32-23(17)14-34)27(37)21(13-35(25)19-8-9-19)29(38)46-15-24(36)33-18-6-4-16(5-7-18)30(47(39,40)41)48(42,43)44/h4-7,11,13,17,19,23,30,32H,2-3,8-10,12,14-15H2,1H3,(H,33,36)(H2,39,40,41)(H2,42,43,44)
InChIKeyKIKLRSYJXCAHII-UHFFFAOYSA-N
MW708.57 g/mol
LogP2.82
Rot. Bonds10

About [[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

[[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 (PubChem CID 59845573) has the molecular formula C30H35FN4O11P2 and a molecular weight of 708.57 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID59845573
Molecular FormulaC30H35FN4O11P2
Molecular Weight708.57 g/mol
Exact Mass708.18
IUPAC Name[[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
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)Nc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)cn(C3CC3)c12
InChIInChI=1S/C30H35FN4O11P2/c1-45-28-25-20(11-22(31)26(28)34-12-17-3-2-10-32-23(17)14-34)27(37)21(13-35(25)19-8-9-19)29(38)46-15-24(36)33-18-6-4-16(5-7-18)30(47(39,40)41)48(42,43)44/h4-7,11,13,17,19,23,30,32H,2-3,8-10,12,14-15H2,1H3,(H,33,36)(H2,39,40,41)(H2,42,43,44)
InChIKeyKIKLRSYJXCAHII-UHFFFAOYSA-N
XLogP2.82
TPSA216.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.57
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

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Related Compounds

[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-(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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 171341582
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
[2-[(8R,10S,11R,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 7-[(4aS,7aS)-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 90388273
[(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
7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 124668831

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OCC(=O)Nc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)cn(C3CC3)c12.
What is the InChIKey of [[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?
The InChIKey is KIKLRSYJXCAHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O11P2/c1-45-28-25-20(11-22(31)26(28)34-12-17-3-2-10-32-23(17)14-34)27(37)21(13-35(25)19-8-9-19)29(38)46-15-24(36)33-18-6-4-16(5-7-18)30(47(39,40)41)48(42,43)44/h4-7,11,13,17,19,23,30,32H,2-3,8-10,12,14-15H2,1H3,(H,33,36)(H2,39,40,41)(H2,42,43,44).
What are the key properties of [[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?
[[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 has a molecular weight of 708.57 g/mol, XLogP of 2.82, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 59845573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).