1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide

C36H41N3O2 — CID 18784778

IUPAC1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide
SMILESCCCNC(=O)C1(CCCCN2CCC(N3Cc4ccccc4C3=O)CC2)C(c2ccccc2)=Cc2ccccc21
InChIInChI=1S/C36H41N3O2/c1-2-21-37-35(41)36(32-17-9-7-14-28(32)25-33(36)27-12-4-3-5-13-27)20-10-11-22-38-23-18-30(19-24-38)39-26-29-15-6-8-16-31(29)34(39)40/h3-9,12-17,25,30H,2,10-11,18-24,26H2,1H3,(H,37,41)
InChIKeyCLBSIZCTZAUXFB-UHFFFAOYSA-N
MW547.74 g/mol
LogP6.30
Rot. Bonds10

About 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide

1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide (PubChem CID 18784778) has the molecular formula C36H41N3O2 and a molecular weight of 547.74 g/mol. Its IUPAC name is 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide
PubChem CID18784778
Molecular FormulaC36H41N3O2
Molecular Weight547.74 g/mol
Exact Mass547.32
IUPAC Name1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide
SMILESCCCNC(=O)C1(CCCCN2CCC(N3Cc4ccccc4C3=O)CC2)C(c2ccccc2)=Cc2ccccc21
InChIInChI=1S/C36H41N3O2/c1-2-21-37-35(41)36(32-17-9-7-14-28(32)25-33(36)27-12-4-3-5-13-27)20-10-11-22-38-23-18-30(19-24-38)39-26-29-15-6-8-16-31(29)34(39)40/h3-9,12-17,25,30H,2,10-11,18-24,26H2,1H3,(H,37,41)
InChIKeyCLBSIZCTZAUXFB-UHFFFAOYSA-N
XLogP6.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide?
The IUPAC name of 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide (CID 18784778) is 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide.
What is the SMILES notation for 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide?
The canonical SMILES for 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide is CCCNC(=O)C1(CCCCN2CCC(N3Cc4ccccc4C3=O)CC2)C(c2ccccc2)=Cc2ccccc21.
What is the InChIKey of 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide?
The InChIKey is CLBSIZCTZAUXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O2/c1-2-21-37-35(41)36(32-17-9-7-14-28(32)25-33(36)27-12-4-3-5-13-27)20-10-11-22-38-23-18-30(19-24-38)39-26-29-15-6-8-16-31(29)34(39)40/h3-9,12-17,25,30H,2,10-11,18-24,26H2,1H3,(H,37,41).
What are the key properties of 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide?
1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide has a molecular weight of 547.74 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]butyl]-2-phenyl-N-propylindene-1-carboxamide is sourced from PubChem (CID 18784778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).