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

C26H28FN5O4 — CID 171365014

IUPAC7-(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
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)N/N=C/c3ccoc3)cn(C3CC3)c12
InChIInChI=1S/C26H28FN5O4/c1-35-25-22-18(9-20(27)23(25)31-11-16-3-2-7-28-21(16)13-31)24(33)19(12-32(22)17-4-5-17)26(34)30-29-10-15-6-8-36-14-15/h6,8-10,12,14,16-17,21,28H,2-5,7,11,13H2,1H3,(H,30,34)/b29-10+
InChIKeyFPPFJKOEQVQUBW-VYVUJPJFSA-N
MW493.54 g/mol
LogP3.03
Rot. Bonds6

About 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

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 (PubChem CID 171365014) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID171365014
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name7-(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
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)N/N=C/c3ccoc3)cn(C3CC3)c12
InChIInChI=1S/C26H28FN5O4/c1-35-25-22-18(9-20(27)23(25)31-11-16-3-2-7-28-21(16)13-31)24(33)19(12-32(22)17-4-5-17)26(34)30-29-10-15-6-8-36-14-15/h6,8-10,12,14,16-17,21,28H,2-5,7,11,13H2,1H3,(H,30,34)/b29-10+
InChIKeyFPPFJKOEQVQUBW-VYVUJPJFSA-N
XLogP3.03
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-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-N,N-diethyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
CID 24952109
[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
[[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
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
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1-(1,2,2,3,3-pentadeuteriocyclopropyl)quinoline-3-carboxylic acid
CID 76974450
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)N/N=C/c3ccoc3)cn(C3CC3)c12.
What is the InChIKey of 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?
The InChIKey is FPPFJKOEQVQUBW-VYVUJPJFSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-35-25-22-18(9-20(27)23(25)31-11-16-3-2-7-28-21(16)13-31)24(33)19(12-32(22)17-4-5-17)26(34)30-29-10-15-6-8-36-14-15/h6,8-10,12,14,16-17,21,28H,2-5,7,11,13H2,1H3,(H,30,34)/b29-10+.
What are the key properties of 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?
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 has a molecular weight of 493.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171365014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).