2-[3-[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]propyl]isoindole-1,3-dione

C30H28ClN3O2 — CID 71723164

IUPAC2-[3-[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]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C30H28ClN3O2/c31-23-10-11-24-22(19-23)9-8-21-5-3-14-32-28(21)27(24)20-12-17-33(18-13-20)15-4-16-34-29(35)25-6-1-2-7-26(25)30(34)36/h1-3,5-7,10-11,14,19H,4,8-9,12-13,15-18H2
InChIKeyPCPAOVNXTBGFLE-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.42
Rot. Bonds4

About 2-[3-[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]propyl]isoindole-1,3-dione

2-[3-[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]propyl]isoindole-1,3-dione (PubChem CID 71723164) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[3-[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]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[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]propyl]isoindole-1,3-dione
PubChem CID71723164
Molecular FormulaC30H28ClN3O2
Molecular Weight498.03 g/mol
Exact Mass497.19
IUPAC Name2-[3-[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]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C30H28ClN3O2/c31-23-10-11-24-22(19-23)9-8-21-5-3-14-32-28(21)27(24)20-12-17-33(18-13-20)15-4-16-34-29(35)25-6-1-2-7-26(25)30(34)36/h1-3,5-7,10-11,14,19H,4,8-9,12-13,15-18H2
InChIKeyPCPAOVNXTBGFLE-UHFFFAOYSA-N
XLogP5.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[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]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[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]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[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]propyl]isoindole-1,3-dione (CID 71723164) is 2-[3-[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]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[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]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[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]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-[3-[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]propyl]isoindole-1,3-dione?
The InChIKey is PCPAOVNXTBGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c31-23-10-11-24-22(19-23)9-8-21-5-3-14-32-28(21)27(24)20-12-17-33(18-13-20)15-4-16-34-29(35)25-6-1-2-7-26(25)30(34)36/h1-3,5-7,10-11,14,19H,4,8-9,12-13,15-18H2.
What are the key properties of 2-[3-[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]propyl]isoindole-1,3-dione?
2-[3-[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]propyl]isoindole-1,3-dione has a molecular weight of 498.03 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[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]propyl]isoindole-1,3-dione is sourced from PubChem (CID 71723164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).