(3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H27N3O3 — CID 98316850

IUPAC(3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccn(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)/c(=N/C2CCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-15-11-12-24(19(13-15)23-16-7-3-2-4-8-16)20(26)14-25-21(27)17-9-5-6-10-18(17)22(25)28/h5-6,11-13,16-18H,2-4,7-10,14H2,1H3/b23-19+/t17-,18+
InChIKeyZIBOKJSJYOGYSO-JNLUBWBTSA-N
MW381.48 g/mol
LogP2.62
Rot. Bonds3

About (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98316850) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98316850
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccn(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)/c(=N/C2CCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-15-11-12-24(19(13-15)23-16-7-3-2-4-8-16)20(26)14-25-21(27)17-9-5-6-10-18(17)22(25)28/h5-6,11-13,16-18H,2-4,7-10,14H2,1H3/b23-19+/t17-,18+
InChIKeyZIBOKJSJYOGYSO-JNLUBWBTSA-N
XLogP2.62
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98316850) is (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccn(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)/c(=N/C2CCCCC2)c1.
What is the InChIKey of (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZIBOKJSJYOGYSO-JNLUBWBTSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-11-12-24(19(13-15)23-16-7-3-2-4-8-16)20(26)14-25-21(27)17-9-5-6-10-18(17)22(25)28/h5-6,11-13,16-18H,2-4,7-10,14H2,1H3/b23-19+/t17-,18+.
What are the key properties of (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-(2-cyclohexylimino-4-methyl-1-pyridinyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98316850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).