2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H29N3O3 — CID 51321233

IUPAC2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCC(=O)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C22H29N3O3/c26-20(13-15-25-21(27)17-10-4-5-11-18(17)22(25)28)24-14-7-6-12-19(24)23-16-8-2-1-3-9-16/h6-7,12,14,16-18H,1-5,8-11,13,15H2/b23-19+
InChIKeyAJLRHQPOLVDXKC-FCDQGJHFSA-N
MW383.49 g/mol
LogP2.93
Rot. Bonds4

About 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 51321233) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID51321233
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCC(=O)n1cccc/c1=N\C1CCCCC1
InChIInChI=1S/C22H29N3O3/c26-20(13-15-25-21(27)17-10-4-5-11-18(17)22(25)28)24-14-7-6-12-19(24)23-16-8-2-1-3-9-16/h6-7,12,14,16-18H,1-5,8-11,13,15H2/b23-19+
InChIKeyAJLRHQPOLVDXKC-FCDQGJHFSA-N
XLogP2.93
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 51321233) is 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCC(=O)n1cccc/c1=N\C1CCCCC1.
What is the InChIKey of 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is AJLRHQPOLVDXKC-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20(13-15-25-21(27)17-10-4-5-11-18(17)22(25)28)24-14-7-6-12-19(24)23-16-8-2-1-3-9-16/h6-7,12,14,16-18H,1-5,8-11,13,15H2/b23-19+.
What are the key properties of 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 383.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 51321233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).