2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C30H35FN4O2 — CID 159550453

IUPAC2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1[C@H]2CC[C@H](CC(=O)N3CCC4=C(C3)C(c3ccnc(C)c3)=NC4)[C@@H]1CC2
InChIInChI=1S/C30H35FN4O2/c1-19-14-21(10-12-32-19)30-24-17-34(13-11-22(24)16-33-30)29(36)15-20-6-7-23-8-9-27(20)35(23)18-25-26(31)4-3-5-28(25)37-2/h3-5,10,12,14,20,23,27H,6-9,11,13,15-18H2,1-2H3/t20-,23+,27+/m1/s1
InChIKeyPEDMXNHUMQGYRP-CGHRXAFASA-N
MW502.63 g/mol
LogP4.70
Rot. Bonds6

About 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 159550453) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
PubChem CID159550453
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1[C@H]2CC[C@H](CC(=O)N3CCC4=C(C3)C(c3ccnc(C)c3)=NC4)[C@@H]1CC2
InChIInChI=1S/C30H35FN4O2/c1-19-14-21(10-12-32-19)30-24-17-34(13-11-22(24)16-33-30)29(36)15-20-6-7-23-8-9-27(20)35(23)18-25-26(31)4-3-5-28(25)37-2/h3-5,10,12,14,20,23,27H,6-9,11,13,15-18H2,1-2H3/t20-,23+,27+/m1/s1
InChIKeyPEDMXNHUMQGYRP-CGHRXAFASA-N
XLogP4.70
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

2-[2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 160768766
2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 158461709
2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 159529057
2-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-1-[3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(1-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(2-methylindazol-5-yl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;2-[4-fluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 157321250
(5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one
CID 159630089
2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 160682065
2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 158981603
2-[(3S)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 159669833
1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 159038433
2-(3-chlorophenyl)-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 159128879
6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146932189
1-[3-(2,3-dihydro-1-benzofuran-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 147922635

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 159550453) is 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is COc1cccc(F)c1CN1[C@H]2CC[C@H](CC(=O)N3CCC4=C(C3)C(c3ccnc(C)c3)=NC4)[C@@H]1CC2.
What is the InChIKey of 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is PEDMXNHUMQGYRP-CGHRXAFASA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-19-14-21(10-12-32-19)30-24-17-34(13-11-22(24)16-33-30)29(36)15-20-6-7-23-8-9-27(20)35(23)18-25-26(31)4-3-5-28(25)37-2/h3-5,10,12,14,20,23,27H,6-9,11,13,15-18H2,1-2H3/t20-,23+,27+/m1/s1.
What are the key properties of 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 502.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-8-[(2-fluoro-6-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 159550453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).