2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C27H37N3O3 — CID 42172001

IUPAC2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESO=C(C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1)N1CCCCC1
InChIInChI=1S/C27H37N3O3/c31-25(29-16-7-4-8-17-29)20-14-18-28(19-15-20)23-13-9-12-22-24(23)27(33)30(26(22)32)21-10-5-2-1-3-6-11-21/h9,12-13,20-21H,1-8,10-11,14-19H2
InChIKeyBWAUMFXIKQPMHO-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.62
Rot. Bonds3

About 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 42172001) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
PubChem CID42172001
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESO=C(C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1)N1CCCCC1
InChIInChI=1S/C27H37N3O3/c31-25(29-16-7-4-8-17-29)20-14-18-28(19-15-20)23-13-9-12-22-24(23)27(33)30(26(22)32)21-10-5-2-1-3-6-11-21/h9,12-13,20-21H,1-8,10-11,14-19H2
InChIKeyBWAUMFXIKQPMHO-UHFFFAOYSA-N
XLogP4.62
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 42172001) is 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is O=C(C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1)N1CCCCC1.
What is the InChIKey of 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is BWAUMFXIKQPMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c31-25(29-16-7-4-8-17-29)20-14-18-28(19-15-20)23-13-9-12-22-24(23)27(33)30(26(22)32)21-10-5-2-1-3-6-11-21/h9,12-13,20-21H,1-8,10-11,14-19H2.
What are the key properties of 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 451.61 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42172001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).