(5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate

C46H57F3N10O9S3 — CID 159068072

IUPAC(5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C)C2)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H30N5O3S.C22H27N5O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;1-16-5-10-25(11-6-16)22(28)17-3-4-20-18(13-17)19-14-24(2)9-7-21(19)27(20)31(29,30)26-12-8-23-15-26;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;3-4,8,12-13,15-16H,5-7,9-11,14H2,1-2H3;(H,5,6,7)/q+1;;/p-1
InChIKeyJZHOYPIYKMXHCG-UHFFFAOYSA-M
MW1047.22 g/mol
LogP4.16
Rot. Bonds6

About (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate

(5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate (PubChem CID 159068072) has the molecular formula C46H57F3N10O9S3 and a molecular weight of 1047.22 g/mol. Its IUPAC name is (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
PubChem CID159068072
Molecular FormulaC46H57F3N10O9S3
Molecular Weight1047.22 g/mol
Exact Mass1046.34
IUPAC Name(5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C)C2)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H30N5O3S.C22H27N5O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;1-16-5-10-25(11-6-16)22(28)17-3-4-20-18(13-17)19-14-24(2)9-7-21(19)27(20)31(29,30)26-12-8-23-15-26;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;3-4,8,12-13,15-16H,5-7,9-11,14H2,1-2H3;(H,5,6,7)/q+1;;/p-1
InChIKeyJZHOYPIYKMXHCG-UHFFFAOYSA-M
XLogP4.16
TPSA209.07 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate with MolForge

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Related Compounds

[5-imidazol-1-ylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 57396173
2-cyclobutyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-8-[(4-methylpiperidin-1-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole TFA salt
CID 86641498
1-({2-(tert-butoxycarbonyl)-8-[(4-methylpiperidin-1-yl)carbonyl]-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl}sulfonyl)-3-methyl-1H-imidazol-3-ium triflate
CID 86641500
[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate
CID 90761492
3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]pyridin-2-yl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
CID 91261533
4-[8-amino-7-[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]pyrrolidin-3-yl]-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-7-ium-1-yl]-N-pyridin-2-ylbenzamide
CID 123398222
3-cyclopropyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;N-methyl-4-[3-methyl-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide;molecular hydrogen
CID 153629339
N-methyl-4-[3-methyl-1-[6-[(2S)-2-[7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]-2-propan-2-yl-3-pyridinyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]benzamide
CID 154970498
N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde
CID 157369912
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 158186289
5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide;5-[3-(2-fluorophenyl)imidazo[1,5-a]pyridin-8-yl]-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 158405915
N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-3,4-difluoro-N-(3-methylbutyl)benzamide;N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-3-fluoro-2-methyl-N-(3-methylbutyl)benzamide;N-(3-methylbutyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]-2-(trifluoromethyl)benzamide;2-methyl-N-pentyl-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]cyclopenta-1,3-diene-1-carboxamide
CID 158651985

Frequently Asked Questions

What is the IUPAC name of (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
The IUPAC name of (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate (CID 159068072) is (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate.
What is the SMILES notation for (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
The canonical SMILES for (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3cc[n+](C)c3)CCN(C)C2)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)n3ccnc3)CCN(C)C2)CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
The InChIKey is JZHOYPIYKMXHCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N5O3S.C22H27N5O3S.CHF3O3S/c1-17-6-10-26(11-7-17)23(29)18-4-5-21-19(14-18)20-15-24(2)9-8-22(20)28(21)32(30,31)27-13-12-25(3)16-27;1-16-5-10-25(11-6-16)22(28)17-3-4-20-18(13-17)19-14-24(2)9-7-21(19)27(20)31(29,30)26-12-8-23-15-26;2-1(3,4)8(5,6)7/h4-5,12-14,16-17H,6-11,15H2,1-3H3;3-4,8,12-13,15-16H,5-7,9-11,14H2,1-2H3;(H,5,6,7)/q+1;;/p-1.
What are the key properties of (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate?
(5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate has a molecular weight of 1047.22 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5-imidazol-1-ylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;[2-methyl-5-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone;trifluoromethanesulfonate is sourced from PubChem (CID 159068072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).