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

C27H29ClN4 — CID 59122552

IUPAC13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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/c3cn(C)cn3)c3cccnc32)CC1
InChIInChI=1S/C27H29ClN4/c1-31-13-10-19(11-14-31)26-24-9-8-22(28)16-21(24)15-20(25-7-4-12-29-27(25)26)5-3-6-23-17-32(2)18-30-23/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3/b6-3+
InChIKeyFOXKOBDUBSCUAZ-ZZXKWVIFSA-N
MW445.01 g/mol
LogP5.90
Rot. Bonds4

About 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-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-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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 59122552) has the molecular formula C27H29ClN4 and a molecular weight of 445.01 g/mol. Its IUPAC name is 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59122552
Molecular FormulaC27H29ClN4
Molecular Weight445.01 g/mol
Exact Mass444.21
IUPAC Name13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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/c3cn(C)cn3)c3cccnc32)CC1
InChIInChI=1S/C27H29ClN4/c1-31-13-10-19(11-14-31)26-24-9-8-22(28)16-21(24)15-20(25-7-4-12-29-27(25)26)5-3-6-23-17-32(2)18-30-23/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3/b6-3+
InChIKeyFOXKOBDUBSCUAZ-ZZXKWVIFSA-N
XLogP5.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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

2-(4-Chlorophenyl)imidazo(1,2-a)pyridine
CID 745769
Cyclopropyl-(4-(5-(3,4-Dichlorophenyl)-2-((1-Methyl)-Piperidin)-4-Yl-3-Propyl-3h-Imidazol-4-Yl)-Pyrimidin-2-Yl)Amine
CID 447872
Cyclohexyl-(4-(5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl)-Pyrimidin-2-Yl)Amine
CID 447873
BU-E 47
CID 14660352
1-(4-Chlorobenzyl)-5-phenyl-1H-imidazole
CID 45103809
3-(3-Chlorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656319
Imidazole derivative 8
CID 54670731
7-(2,4-Dichlorophenyl)-2-ethyl-3-pentan-3-ylimidazo[4,5-b]pyridine
CID 18001593
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
6-(4-Chlorophenyl)-2-phenylimidazo[1,2-a]pyridine
CID 58880630
6-Chloro-2-phenylimidazo[1,2-a]pyridine
CID 696181

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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-(1-methylimidazol-4-yl)prop-2-enyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59122552) is 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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-(1-methylimidazol-4-yl)prop-2-enyl]-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-(1-methylimidazol-4-yl)prop-2-enyl]-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/c3cn(C)cn3)c3cccnc32)CC1.
What is the InChIKey of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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 FOXKOBDUBSCUAZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H29ClN4/c1-31-13-10-19(11-14-31)26-24-9-8-22(28)16-21(24)15-20(25-7-4-12-29-27(25)26)5-3-6-23-17-32(2)18-30-23/h3-4,6-9,12,15-19,26H,5,10-11,13-14H2,1-2H3/b6-3+.
What are the key properties of 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-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-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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 445.01 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-9-[(E)-3-(1-methylimidazol-4-yl)prop-2-enyl]-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 59122552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).