13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C28H31ClN4O2S — CID 72597824

IUPAC13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCC(C)(C=CC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)n1ccnc1
InChIInChI=1S/C28H31ClN4O2S/c1-28(2,32-16-13-30-19-32)11-8-21-17-22-18-23(29)6-7-24(22)26(27-25(21)5-4-12-31-27)20-9-14-33(15-10-20)36(3,34)35/h4-8,11-13,16-20,26H,9-10,14-15H2,1-3H3
InChIKeyBXWFNUASOGEAFT-UHFFFAOYSA-N
MW523.10 g/mol
LogP5.58
Rot. Bonds5

About 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 72597824) has the molecular formula C28H31ClN4O2S and a molecular weight of 523.10 g/mol. Its IUPAC name is 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID72597824
Molecular FormulaC28H31ClN4O2S
Molecular Weight523.10 g/mol
Exact Mass522.19
IUPAC Name13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCC(C)(C=CC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)n1ccnc1
InChIInChI=1S/C28H31ClN4O2S/c1-28(2,32-16-13-30-19-32)11-8-21-17-22-18-23(29)6-7-24(22)26(27-25(21)5-4-12-31-27)20-9-14-33(15-10-20)36(3,34)35/h4-8,11-13,16-20,26H,9-10,14-15H2,1-3H3
InChIKeyBXWFNUASOGEAFT-UHFFFAOYSA-N
XLogP5.58
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Related Compounds

13-chloro-9-(3-imidazol-1-yl-3-methylbutyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 59927675
[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59677578
1-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propyl]pyrrolidin-2-one
CID 20633234
3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-N,N-diethylpropanamide;3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
CID 158624978
N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 59677366
tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 159692981
N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;N-[[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl]-N-[(1-methylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 160789894
tert-butyl 4-[(2R)-13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 58707436
tert-butyl 4-[13-chloro-9-[(E)-2-ethoxyethenyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(2-hydroxyethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;methane
CID 157307251
1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone
CID 142119411
13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone
CID 159715666
tert-butyl 4-(13-chloro-9-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;5-methyl-1H-imidazole
CID 142252163

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 72597824) is 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CC(C)(C=CC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)n1ccnc1.
What is the InChIKey of 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is BXWFNUASOGEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2S/c1-28(2,32-16-13-30-19-32)11-8-21-17-22-18-23(29)6-7-24(22)26(27-25(21)5-4-12-31-27)20-9-14-33(15-10-20)36(3,34)35/h4-8,11-13,16-20,26H,9-10,14-15H2,1-3H3.
What are the key properties of 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 523.10 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-(3-imidazol-1-yl-3-methylbut-1-enyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 72597824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).