3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C54H65FN11O5+ — CID 177356585

IUPAC3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCc1cc(C(=O)N2CCC(/C=[N+]3\CCN(Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C[C@@H]3C)CC2)cc(F)c1C1CCN(Cc2cc3c(N4C=CC5=C(CCN5)C4O)ccnc3n2C)CC1
InChIInChI=1S/C54H64FN11O5/c1-33-25-38(27-42(55)49(33)37-13-18-61(19-14-37)32-39-28-41-44(10-17-57-50(41)59(39)3)65-22-15-43-40(53(65)70)9-16-56-43)52(69)63-20-11-35(12-21-63)31-64-24-23-62(29-34(64)2)30-36-5-6-45-47(26-36)60(4)54(71)66(45)46-7-8-48(67)58-51(46)68/h5-6,10,15,17,22,25-28,31,34-35,37,46,53,56,70H,7-9,11-14,16,18-21,23-24,29-30,32H2,1-4H3/p+1/b64-31+/t34-,46?,53?/m0/s1
InChIKeySIZSAYVYJJTJHT-NJHONZQNSA-O
MW967.18 g/mol
LogP4.77
Rot. Bonds9

About 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177356585) has the molecular formula C54H65FN11O5+ and a molecular weight of 967.18 g/mol. Its IUPAC name is 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177356585
Molecular FormulaC54H65FN11O5+
Molecular Weight967.18 g/mol
Exact Mass966.51
IUPAC Name3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCc1cc(C(=O)N2CCC(/C=[N+]3\CCN(Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C[C@@H]3C)CC2)cc(F)c1C1CCN(Cc2cc3c(N4C=CC5=C(CCN5)C4O)ccnc3n2C)CC1
InChIInChI=1S/C54H64FN11O5/c1-33-25-38(27-42(55)49(33)37-13-18-61(19-14-37)32-39-28-41-44(10-17-57-50(41)59(39)3)65-22-15-43-40(53(65)70)9-16-56-43)52(69)63-20-11-35(12-21-63)31-64-24-23-62(29-34(64)2)30-36-5-6-45-47(26-36)60(4)54(71)66(45)46-7-8-48(67)58-51(46)68/h5-6,10,15,17,22,25-28,31,34-35,37,46,53,56,70H,7-9,11-14,16,18-21,23-24,29-30,32H2,1-4H3/p+1/b64-31+/t34-,46?,53?/m0/s1
InChIKeySIZSAYVYJJTJHT-NJHONZQNSA-O
XLogP4.77
TPSA156.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.18
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177356585) is 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(C(=O)N2CCC(/C=[N+]3\CCN(Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C[C@@H]3C)CC2)cc(F)c1C1CCN(Cc2cc3c(N4C=CC5=C(CCN5)C4O)ccnc3n2C)CC1.
What is the InChIKey of 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is SIZSAYVYJJTJHT-NJHONZQNSA-O. The full InChI is InChI=1S/C54H64FN11O5/c1-33-25-38(27-42(55)49(33)37-13-18-61(19-14-37)32-39-28-41-44(10-17-57-50(41)59(39)3)65-22-15-43-40(53(65)70)9-16-56-43)52(69)63-20-11-35(12-21-63)31-64-24-23-62(29-34(64)2)30-36-5-6-45-47(26-36)60(4)54(71)66(45)46-7-8-48(67)58-51(46)68/h5-6,10,15,17,22,25-28,31,34-35,37,46,53,56,70H,7-9,11-14,16,18-21,23-24,29-30,32H2,1-4H3/p+1/b64-31+/t34-,46?,53?/m0/s1.
What are the key properties of 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 967.18 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3S)-4-[[1-[3-fluoro-4-[1-[[4-(4-hydroxy-1,2,3,4-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177356585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).