1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one

C30H31ClN2O2S — CID 18715448

About 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one (PubChem CID 18715448) has the molecular formula C30H31ClN2O2S and a molecular weight of 519.11 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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one
• PubChem CID: 18715448
• Molecular Formula: C30H31ClN2O2S
• Molecular Weight: 519.11 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one
• SMILES: C=S(C)(=O)CC(C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1
• InChI: InChI=1S/C30H31ClN2O2S/c1-36(2,35)20-27(21-7-4-3-5-8-21)30(34)33-17-14-22(15-18-33)28-26-13-12-25(31)19-24(26)11-10-23-9-6-16-32-29(23)28/h3-9,12-13,16,19,27H,1,10-11,14-15,17-18,20H2,2H3
• InChIKey: DWEDIRPNOGOOPU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 50.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.11
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one (CID 18715448) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one is C=S(C)(=O)CC(C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1.

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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one?

The InChIKey is DWEDIRPNOGOOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O2S/c1-36(2,35)20-27(21-7-4-3-5-8-21)30(34)33-17-14-22(15-18-33)28-26-13-12-25(31)19-24(26)11-10-23-9-6-16-32-29(23)28/h3-9,12-13,16,19,27H,1,10-11,14-15,17-18,20H2,2H3.

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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one?

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one has a molecular weight of 519.11 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-ylidene)piperidin-1-yl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)-2-phenylpropan-1-one is sourced from PubChem (CID 18715448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).