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

C24H28ClN5O — CID 142277724

IUPAC1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine
SMILESC1CNCCN1.Cc1ncc(C(C)(O)C2=Cc3cccnc3Cc3ccc(Cl)cc32)[nH]1
InChIInChI=1S/C20H18ClN3O.C4H10N2/c1-12-23-11-19(24-12)20(2,25)17-8-14-4-3-7-22-18(14)9-13-5-6-15(21)10-16(13)17;1-2-6-4-3-5-1/h3-8,10-11,25H,9H2,1-2H3,(H,23,24);5-6H,1-4H2
InChIKeyGDDCOUOVTHTRDC-UHFFFAOYSA-N
MW437.98 g/mol
LogP3.30
Rot. Bonds2

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

1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine (PubChem CID 142277724) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine.

Molecular Properties

Compound Name1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine
PubChem CID142277724
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine
SMILESC1CNCCN1.Cc1ncc(C(C)(O)C2=Cc3cccnc3Cc3ccc(Cl)cc32)[nH]1
InChIInChI=1S/C20H18ClN3O.C4H10N2/c1-12-23-11-19(24-12)20(2,25)17-8-14-4-3-7-22-18(14)9-13-5-6-15(21)10-16(13)17;1-2-6-4-3-5-1/h3-8,10-11,25H,9H2,1-2H3,(H,23,24);5-6H,1-4H2
InChIKeyGDDCOUOVTHTRDC-UHFFFAOYSA-N
XLogP3.30
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine?
The IUPAC name of 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine (CID 142277724) is 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine.
What is the SMILES notation for 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine?
The canonical SMILES for 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine is C1CNCCN1.Cc1ncc(C(C)(O)C2=Cc3cccnc3Cc3ccc(Cl)cc32)[nH]1.
What is the InChIKey of 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine?
The InChIKey is GDDCOUOVTHTRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O.C4H10N2/c1-12-23-11-19(24-12)20(2,25)17-8-14-4-3-7-22-18(14)9-13-5-6-15(21)10-16(13)17;1-2-6-4-3-5-1/h3-8,10-11,25H,9H2,1-2H3,(H,23,24);5-6H,1-4H2.
What are the key properties of 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine?
1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine has a molecular weight of 437.98 g/mol, XLogP of 3.30, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine is sourced from PubChem (CID 142277724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).