1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C28H32ClN5O2 — CID 11569691

IUPAC1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3CO)=Cc3cccnc32)CC1
InChIInChI=1S/C28H32ClN5O2/c1-28(2,3)27(36)33-13-11-32(12-14-33)26-22-7-6-21(29)16-23(22)20(15-19-5-4-8-31-25(19)26)17-34-10-9-30-24(34)18-35/h4-10,15-16,26,35H,11-14,17-18H2,1-3H3
InChIKeyCSVWJIDUFAZJAT-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.26
Rot. Bonds4

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

1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 11569691) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID11569691
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC Name1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3CO)=Cc3cccnc32)CC1
InChIInChI=1S/C28H32ClN5O2/c1-28(2,3)27(36)33-13-11-32(12-14-33)26-22-7-6-21(29)16-23(22)20(15-19-5-4-8-31-25(19)26)17-34-10-9-30-24(34)18-35/h4-10,15-16,26,35H,11-14,17-18H2,1-3H3
InChIKeyCSVWJIDUFAZJAT-UHFFFAOYSA-N
XLogP4.26
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 11569691) is 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3CO)=Cc3cccnc32)CC1.
What is the InChIKey of 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CSVWJIDUFAZJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-28(2,3)27(36)33-13-11-32(12-14-33)26-22-7-6-21(29)16-23(22)20(15-19-5-4-8-31-25(19)26)17-34-10-9-30-24(34)18-35/h4-10,15-16,26,35H,11-14,17-18H2,1-3H3.
What are the key properties of 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 506.05 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[13-chloro-10-[[2-(hydroxymethyl)imidazol-1-yl]methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11569691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).