[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone

C22H22ClN5O — CID 10573470

IUPAC[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
SMILESO=C(N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1ccnc1
InChIInChI=1S/C22H22ClN5O/c23-18-5-6-19-17(14-18)4-3-16-2-1-7-25-20(16)21(19)26-10-12-27(13-11-26)22(29)28-9-8-24-15-28/h1-2,5-9,14-15,21H,3-4,10-13H2
InChIKeyVMSOVDJOUXBUQU-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.41
Rot. Bonds1

About [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone (PubChem CID 10573470) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
PubChem CID10573470
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
SMILESO=C(N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1ccnc1
InChIInChI=1S/C22H22ClN5O/c23-18-5-6-19-17(14-18)4-3-16-2-1-7-25-20(16)21(19)26-10-12-27(13-11-26)22(29)28-9-8-24-15-28/h1-2,5-9,14-15,21H,3-4,10-13H2
InChIKeyVMSOVDJOUXBUQU-UHFFFAOYSA-N
XLogP3.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone?
The IUPAC name of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone (CID 10573470) is [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone.
What is the SMILES notation for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone?
The canonical SMILES for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone is O=C(N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1ccnc1.
What is the InChIKey of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone?
The InChIKey is VMSOVDJOUXBUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-18-5-6-19-17(14-18)4-3-16-2-1-7-25-20(16)21(19)26-10-12-27(13-11-26)22(29)28-9-8-24-15-28/h1-2,5-9,14-15,21H,3-4,10-13H2.
What are the key properties of [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone?
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone has a molecular weight of 407.91 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone is sourced from PubChem (CID 10573470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).