[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone

C18H24N2O — CID 56877209

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone
SMILESCCCc1cc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)ccn1
InChIInChI=1S/C18H24N2O/c1-3-4-17-10-14(7-8-19-17)18(21)20-11-15-6-5-13(2)9-16(15)12-20/h5,7-8,10,15-16H,3-4,6,9,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyLMIWCUGOIIBCNA-CVEARBPZSA-N
MW284.40 g/mol
LogP3.46
Rot. Bonds3

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone (PubChem CID 56877209) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone
PubChem CID56877209
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone
SMILESCCCc1cc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)ccn1
InChIInChI=1S/C18H24N2O/c1-3-4-17-10-14(7-8-19-17)18(21)20-11-15-6-5-13(2)9-16(15)12-20/h5,7-8,10,15-16H,3-4,6,9,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyLMIWCUGOIIBCNA-CVEARBPZSA-N
XLogP3.46
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone (CID 56877209) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone is CCCc1cc(C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2)ccn1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone?
The InChIKey is LMIWCUGOIIBCNA-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N2O/c1-3-4-17-10-14(7-8-19-17)18(21)20-11-15-6-5-13(2)9-16(15)12-20/h5,7-8,10,15-16H,3-4,6,9,11-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone has a molecular weight of 284.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-propyl-4-pyridinyl)methanone is sourced from PubChem (CID 56877209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).