12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

C30H30FN6+ — CID 143849212

IUPAC12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESFc1cc(-c2ccc3c(c2)CCCc2[nH]c([C@@H]4CCC[NH2+]4)nc2-3)ccc1-c1cnc([C@@H]2C#CCCN2)[nH]1
InChIInChI=1S/C30H29FN6/c31-23-16-19(10-12-22(23)27-17-34-29(36-27)25-6-1-2-13-32-25)18-9-11-21-20(15-18)5-3-7-24-28(21)37-30(35-24)26-8-4-14-33-26/h9-12,15-17,25-26,32-33H,2-5,7-8,13-14H2,(H,34,36)(H,35,37)/p+1/t25-,26-/m0/s1
InChIKeyNFHCKYABYIFLOW-UIOOFZCWSA-O
MW493.61 g/mol
LogP4.20
Rot. Bonds4

About 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (PubChem CID 143849212) has the molecular formula C30H30FN6+ and a molecular weight of 493.61 g/mol. Its IUPAC name is 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.

Molecular Properties

Compound Name12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
PubChem CID143849212
Molecular FormulaC30H30FN6+
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESFc1cc(-c2ccc3c(c2)CCCc2[nH]c([C@@H]4CCC[NH2+]4)nc2-3)ccc1-c1cnc([C@@H]2C#CCCN2)[nH]1
InChIInChI=1S/C30H29FN6/c31-23-16-19(10-12-22(23)27-17-34-29(36-27)25-6-1-2-13-32-25)18-9-11-21-20(15-18)5-3-7-24-28(21)37-30(35-24)26-8-4-14-33-26/h9-12,15-17,25-26,32-33H,2-5,7-8,13-14H2,(H,34,36)(H,35,37)/p+1/t25-,26-/m0/s1
InChIKeyNFHCKYABYIFLOW-UIOOFZCWSA-O
XLogP4.20
TPSA86.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene with MolForge

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Related Compounds

acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849379
N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849121
methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163593253
7-[4-(2-cyclopentyl-1H-imidazol-5-yl)-3-fluorophenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)-3-fluorophenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole
CID 157397000
5-hydroxy-4-pyrrolidin-2-yl-12-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
CID 74944755
4-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]piperidine;hydrochloride
CID 90169798
(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 143849208
methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 143849097
methyl (3S,4R)-3-[(2S)-2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
CID 159708194
7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3,4-dihydrochromeno[3,4-d]imidazole
CID 159258516
3-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine
CID 43650991
2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole
CID 118220423

Frequently Asked Questions

What is the IUPAC name of 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The IUPAC name of 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (CID 143849212) is 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.
What is the SMILES notation for 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The canonical SMILES for 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is Fc1cc(-c2ccc3c(c2)CCCc2[nH]c([C@@H]4CCC[NH2+]4)nc2-3)ccc1-c1cnc([C@@H]2C#CCCN2)[nH]1.
What is the InChIKey of 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The InChIKey is NFHCKYABYIFLOW-UIOOFZCWSA-O. The full InChI is InChI=1S/C30H29FN6/c31-23-16-19(10-12-22(23)27-17-34-29(36-27)25-6-1-2-13-32-25)18-9-11-21-20(15-18)5-3-7-24-28(21)37-30(35-24)26-8-4-14-33-26/h9-12,15-17,25-26,32-33H,2-5,7-8,13-14H2,(H,34,36)(H,35,37)/p+1/t25-,26-/m0/s1.
What are the key properties of 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene has a molecular weight of 493.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[2-[(6S)-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4-[(2S)-pyrrolidin-1-ium-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is sourced from PubChem (CID 143849212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).