14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide

C44H44FN8O+ — CID 90946779

IUPAC14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide
SMILESC=C(c1ccc(F)cc1)N1CCCC(c2c3c(nn2C)-c2ccccc2C([n+]2cccc4c2-c2nn(C)c(C(=O)Nc5cccc(C)n5)c2CCC4)C3)C1
InChIInChI=1S/C44H43FN8O/c1-27-11-7-18-38(46-27)47-44(54)43-35-17-8-12-30-13-10-24-53(42(30)40(35)49-51(43)4)37-25-36-39(34-16-6-5-15-33(34)37)48-50(3)41(36)31-14-9-23-52(26-31)28(2)29-19-21-32(45)22-20-29/h5-7,10-11,13,15-16,18-22,24,31,37H,2,8-9,12,14,17,23,25-26H2,1,3-4H3/p+1
InChIKeyLLFCUOWUIAYHKL-UHFFFAOYSA-O
MW719.89 g/mol
LogP7.35
Rot. Bonds6

About 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide

14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide (PubChem CID 90946779) has the molecular formula C44H44FN8O+ and a molecular weight of 719.89 g/mol. Its IUPAC name is 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide
PubChem CID90946779
Molecular FormulaC44H44FN8O+
Molecular Weight719.89 g/mol
Exact Mass719.36
IUPAC Name14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide
SMILESC=C(c1ccc(F)cc1)N1CCCC(c2c3c(nn2C)-c2ccccc2C([n+]2cccc4c2-c2nn(C)c(C(=O)Nc5cccc(C)n5)c2CCC4)C3)C1
InChIInChI=1S/C44H43FN8O/c1-27-11-7-18-38(46-27)47-44(54)43-35-17-8-12-30-13-10-24-53(42(30)40(35)49-51(43)4)37-25-36-39(34-16-6-5-15-33(34)37)48-50(3)41(36)31-14-9-23-52(26-31)28(2)29-19-21-32(45)22-20-29/h5-7,10-11,13,15-16,18-22,24,31,37H,2,8-9,12,14,17,23,25-26H2,1,3-4H3/p+1
InChIKeyLLFCUOWUIAYHKL-UHFFFAOYSA-O
XLogP7.35
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide with MolForge

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Related Compounds

8-{[2-(4-{[1-(2-Amino-2-oxoethyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-5-chloroisonicotinoyl]amino}-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53322170
1-Methyl-8-{[4-(4-methylpiperazin-1-YL)phenyl]amino}-N-[(2-methylpyridin-4-YL)methyl]-4,5-dihydro-1H-pyrazolo[4,3-H]quinazoline-3-carboxamide
CID 46829290
1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea
CID 138320049
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea
CID 155562003
1-(4-fluorophenyl)-8-{[2-(4-methylpiperazin-1-yl)isonicotinoyl]amino}-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 22291924
8-({5-Chloro-2-[4-({1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}methyl)piperazin-1-yl]isonicotinoyl}amino)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53318194
8-({5-Chloro-2-[4-({1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}methyl)piperazin-1-yl]isonicotinoyl}amino)-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53319546
8-[(5-Chloro-2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}isonicotinoyl)amino]-1-(4-fluorophenyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 53322167
2-Tert-butyl-1'-[1-(methylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968003
N-(6-(1-(1-(2-amino-2-oxoethyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)quinoline-4-carboxamide
CID 118538812
N-(6-(4-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)quinoline-4-carboxamide
CID 118538932
N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 132056600

Frequently Asked Questions

What is the IUPAC name of 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide?
The IUPAC name of 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide (CID 90946779) is 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide?
The canonical SMILES for 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide is C=C(c1ccc(F)cc1)N1CCCC(c2c3c(nn2C)-c2ccccc2C([n+]2cccc4c2-c2nn(C)c(C(=O)Nc5cccc(C)n5)c2CCC4)C3)C1.
What is the InChIKey of 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide?
The InChIKey is LLFCUOWUIAYHKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H43FN8O/c1-27-11-7-18-38(46-27)47-44(54)43-35-17-8-12-30-13-10-24-53(42(30)40(35)49-51(43)4)37-25-36-39(34-16-6-5-15-33(34)37)48-50(3)41(36)31-14-9-23-52(26-31)28(2)29-19-21-32(45)22-20-29/h5-7,10-11,13,15-16,18-22,24,31,37H,2,8-9,12,14,17,23,25-26H2,1,3-4H3/p+1.
What are the key properties of 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide?
14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide has a molecular weight of 719.89 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[1-[1-(4-fluorophenyl)ethenyl]piperidin-3-yl]-2-methyl-4,5-dihydrobenzo[g]indazol-5-yl]-4-methyl-N-(6-methyl-2-pyridinyl)-3,4-diaza-14-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 90946779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).