1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol

C24H26ClN5O — CID 59677361

IUPAC1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol
SMILESCc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H26ClN5O/c1-15-23(29-14-28-15)24(2,31)20-12-16-4-3-7-27-21(16)22(30-10-8-26-9-11-30)18-6-5-17(25)13-19(18)20/h3-7,12-14,22,26,31H,8-11H2,1-2H3,(H,28,29)/t22-,24?/m0/s1
InChIKeyWAIGFFNJJXZENK-OWJIYDKWSA-N
MW435.96 g/mol
LogP3.52
Rot. Bonds3

About 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol

1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol (PubChem CID 59677361) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol.

Molecular Properties

Compound Name1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol
PubChem CID59677361
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol
SMILESCc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/C24H26ClN5O/c1-15-23(29-14-28-15)24(2,31)20-12-16-4-3-7-27-21(16)22(30-10-8-26-9-11-30)18-6-5-17(25)13-19(18)20/h3-7,12-14,22,26,31H,8-11H2,1-2H3,(H,28,29)/t22-,24?/m0/s1
InChIKeyWAIGFFNJJXZENK-OWJIYDKWSA-N
XLogP3.52
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol?
The IUPAC name of 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol (CID 59677361) is 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol.
What is the SMILES notation for 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol?
The canonical SMILES for 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol is Cc1[nH]cnc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCNCC2)c2ccc(Cl)cc21.
What is the InChIKey of 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol?
The InChIKey is WAIGFFNJJXZENK-OWJIYDKWSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-15-23(29-14-28-15)24(2,31)20-12-16-4-3-7-27-21(16)22(30-10-8-26-9-11-30)18-6-5-17(25)13-19(18)20/h3-7,12-14,22,26,31H,8-11H2,1-2H3,(H,28,29)/t22-,24?/m0/s1.
What are the key properties of 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol?
1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol has a molecular weight of 435.96 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-1-(5-methyl-1H-imidazol-4-yl)ethanol is sourced from PubChem (CID 59677361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).