(3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole

C15H23N3 — CID 56917890

IUPAC(3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCC(C)n1ccnc1CN1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C15H23N3/c1-12(2)18-8-7-16-15(18)11-17-9-13-5-3-4-6-14(13)10-17/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t13-,14+
InChIKeyACPCRNJYQOKMFD-OKILXGFUSA-N
MW245.37 g/mol
LogP2.86
Rot. Bonds3

About (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56917890) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56917890
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name(3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCC(C)n1ccnc1CN1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C15H23N3/c1-12(2)18-8-7-16-15(18)11-17-9-13-5-3-4-6-14(13)10-17/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t13-,14+
InChIKeyACPCRNJYQOKMFD-OKILXGFUSA-N
XLogP2.86
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 47000028
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CID 71367182
2-cyclohexyl-1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]imidazole
CID 95227992
rac-(3aR,7aS)-2-[2-(2-ethyl-1H-imidazol-1-yl)-1-methylethyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 132409145
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
4-[1-[2-(Fluoromethyl)imidazol-1-yl]ethyl]cyclohex-2-en-1-amine
CID 174262975
1-Cyclohex-2-en-1-ylimidazole
CID 13491238
1-Methyl-2-[3-(1-methylimidazol-2-yl)cyclohex-3-en-1-yl]imidazole
CID 123582136
2-(4,8-Dimethylnon-7-en-1-ynyl)-1-methylimidazole
CID 134858875
7,8,9,9a-tetrahydro-5H-imidazo[2,1-a]isoindole
CID 134972360

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 56917890) is (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole is CC(C)n1ccnc1CN1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is ACPCRNJYQOKMFD-OKILXGFUSA-N. The full InChI is InChI=1S/C15H23N3/c1-12(2)18-8-7-16-15(18)11-17-9-13-5-3-4-6-14(13)10-17/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t13-,14+.
What are the key properties of (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 245.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(1-propan-2-ylimidazol-2-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56917890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).