1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one

C27H29ClN4O — CID 10647676

IUPAC1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1
InChIInChI=1S/C27H29ClN4O/c1-27(2,21-9-12-29-13-10-21)26(33)32-16-14-31(15-17-32)25-23-8-7-22(28)18-20(23)6-5-19-4-3-11-30-24(19)25/h3-4,7-13,18,25H,5-6,14-17H2,1-2H3
InChIKeyXRPAYTMWNAUCMB-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.44
Rot. Bonds3

About 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one

1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one (PubChem CID 10647676) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one
PubChem CID10647676
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1
InChIInChI=1S/C27H29ClN4O/c1-27(2,21-9-12-29-13-10-21)26(33)32-16-14-31(15-17-32)25-23-8-7-22(28)18-20(23)6-5-19-4-3-11-30-24(19)25/h3-4,7-13,18,25H,5-6,14-17H2,1-2H3
InChIKeyXRPAYTMWNAUCMB-UHFFFAOYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one (CID 10647676) is 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one is CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1.
What is the InChIKey of 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one?
The InChIKey is XRPAYTMWNAUCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-27(2,21-9-12-29-13-10-21)26(33)32-16-14-31(15-17-32)25-23-8-7-22(28)18-20(23)6-5-19-4-3-11-30-24(19)25/h3-4,7-13,18,25H,5-6,14-17H2,1-2H3.
What are the key properties of 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one?
1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one has a molecular weight of 461.01 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-methyl-2-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 10647676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).