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

C29H24ClN3O3 — CID 10368622

IUPAC2-[2-[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]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H24ClN3O3/c30-21-9-10-22-20(16-21)8-7-19-4-3-13-31-27(19)26(22)18-11-14-32(15-12-18)25(34)17-33-28(35)23-5-1-2-6-24(23)29(33)36/h1-6,9-10,13,16H,7-8,11-12,14-15,17H2
InChIKeyNWJZXJKHQUFLNQ-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.55
Rot. Bonds2

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

2-[2-[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]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 10368622) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[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]-2-oxoethyl]isoindole-1,3-dione
PubChem CID10368622
Molecular FormulaC29H24ClN3O3
Molecular Weight497.98 g/mol
Exact Mass497.15
IUPAC Name2-[2-[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]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C29H24ClN3O3/c30-21-9-10-22-20(16-21)8-7-19-4-3-13-31-27(19)26(22)18-11-14-32(15-12-18)25(34)17-33-28(35)23-5-1-2-6-24(23)29(33)36/h1-6,9-10,13,16H,7-8,11-12,14-15,17H2
InChIKeyNWJZXJKHQUFLNQ-UHFFFAOYSA-N
XLogP4.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione (CID 10368622) is 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is NWJZXJKHQUFLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c30-21-9-10-22-20(16-21)8-7-19-4-3-13-31-27(19)26(22)18-11-14-32(15-12-18)25(34)17-33-28(35)23-5-1-2-6-24(23)29(33)36/h1-6,9-10,13,16H,7-8,11-12,14-15,17H2.
What are the key properties of 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[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]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 497.98 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[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]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 10368622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).