4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C32H45N3O3 — CID 167279979

IUPAC4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1Cc2c(C#CCCCCCCNC3(C)CC4CC(C)CC3C4)cccc2C1=O
InChIInChI=1S/C32H45N3O3/c1-23-17-24-19-26(18-23)32(2,20-24)34-16-9-7-5-4-6-8-11-25-12-10-13-28-29(25)21-35(31(28)38)27(22-36)14-15-30(37)33-3/h10,12-13,22-24,26-27,34H,4-7,9,14-21H2,1-3H3,(H,33,37)
InChIKeyIKIVSGUUTXLODP-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.84
Rot. Bonds12

About 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 167279979) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID167279979
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1Cc2c(C#CCCCCCCNC3(C)CC4CC(C)CC3C4)cccc2C1=O
InChIInChI=1S/C32H45N3O3/c1-23-17-24-19-26(18-23)32(2,20-24)34-16-9-7-5-4-6-8-11-25-12-10-13-28-29(25)21-35(31(28)38)27(22-36)14-15-30(37)33-3/h10,12-13,22-24,26-27,34H,4-7,9,14-21H2,1-3H3,(H,33,37)
InChIKeyIKIVSGUUTXLODP-UHFFFAOYSA-N
XLogP4.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 167279979) is 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(C#CCCCCCCNC3(C)CC4CC(C)CC3C4)cccc2C1=O.
What is the InChIKey of 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is IKIVSGUUTXLODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-23-17-24-19-26(18-23)32(2,20-24)34-16-9-7-5-4-6-8-11-25-12-10-13-28-29(25)21-35(31(28)38)27(22-36)14-15-30(37)33-3/h10,12-13,22-24,26-27,34H,4-7,9,14-21H2,1-3H3,(H,33,37).
What are the key properties of 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 519.73 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167279979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).