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

C56H64Cl2N8 — CID 157285014

IUPAC13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN1CCC(C2c3ccc(Cl)cc3C=C(/C=C/C(C)(C)n3ccnc3)c3cccnc32)CC1.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(C)(C)n3ccnc3)c3cccnc32)CC1
InChIInChI=1S/C28H33ClN4.C28H31ClN4/c2*1-28(2,33-16-13-30-19-33)11-8-21-17-22-18-23(29)6-7-24(22)26(20-9-14-32(3)15-10-20)27-25(21)5-4-12-31-27/h4-7,12-13,16-20,26H,8-11,14-15H2,1-3H3;4-8,11-13,16-20,26H,9-10,14-15H2,1-3H3/b;11-8+
InChIKeyBACVPUHIGDORND-IBMQDACXSA-N
MW920.09 g/mol
LogP12.73
Rot. Bonds9

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

13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 157285014) has the molecular formula C56H64Cl2N8 and a molecular weight of 920.09 g/mol. Its IUPAC name is 13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-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-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID157285014
Molecular FormulaC56H64Cl2N8
Molecular Weight920.09 g/mol
Exact Mass918.46
IUPAC Name13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN1CCC(C2c3ccc(Cl)cc3C=C(/C=C/C(C)(C)n3ccnc3)c3cccnc32)CC1.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(C)(C)n3ccnc3)c3cccnc32)CC1
InChIInChI=1S/C28H33ClN4.C28H31ClN4/c2*1-28(2,33-16-13-30-19-33)11-8-21-17-22-18-23(29)6-7-24(22)26(20-9-14-32(3)15-10-20)27-25(21)5-4-12-31-27/h4-7,12-13,16-20,26H,8-11,14-15H2,1-3H3;4-8,11-13,16-20,26H,9-10,14-15H2,1-3H3/b;11-8+
InChIKeyBACVPUHIGDORND-IBMQDACXSA-N
XLogP12.73
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.09
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-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

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2-(4-Chlorophenyl)-3-[[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
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6-[2-[5-Chloro-4-[6-(3-chlorophenyl)-5-(7-methylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]-2-fluorophenyl]-3-pyridinyl]-7-methylimidazo[1,2-a]pyridine
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4-[5-(3-chloro-4-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]imidazol-4-yl]-7H-cyclopenta[b]pyridine
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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]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane;trihydrochloride
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5-[1-[4-(4-Chloro-3-methylphenyl)-6-methylpyrimidin-2-yl]imidazol-4-yl]pyridin-2-amine;5-[1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]pyridin-2-amine
CID 158232202

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-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-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 157285014) is 13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-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-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-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-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CN1CCC(C2c3ccc(Cl)cc3C=C(/C=C/C(C)(C)n3ccnc3)c3cccnc32)CC1.CN1CCC(C2c3ccc(Cl)cc3C=C(CCC(C)(C)n3ccnc3)c3cccnc32)CC1.
What is the InChIKey of 13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is BACVPUHIGDORND-IBMQDACXSA-N. The full InChI is InChI=1S/C28H33ClN4.C28H31ClN4/c2*1-28(2,33-16-13-30-19-33)11-8-21-17-22-18-23(29)6-7-24(22)26(20-9-14-32(3)15-10-20)27-25(21)5-4-12-31-27/h4-7,12-13,16-20,26H,8-11,14-15H2,1-3H3;4-8,11-13,16-20,26H,9-10,14-15H2,1-3H3/b;11-8+.
What are the key properties of 13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-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 920.09 g/mol, XLogP of 12.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[(E)-3-imidazol-1-yl-3-methylbut-1-enyl]-2-(1-methylpiperidin-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-methylbutyl)-2-(1-methylpiperidin-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 157285014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).