1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline

C19H25N — CID 144608569

IUPAC1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline
SMILESC1=CC2CCCCC2CC1.C1=CCc2cnccc2C1
InChIInChI=1S/C10H16.C9H9N/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1/h1,5,9-10H,2-4,6-8H2;1-2,5-7H,3-4H2
InChIKeyMILLNUQWBBRSBC-UHFFFAOYSA-N
MW267.42 g/mol
LogP4.88
Rot. Bonds

About 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline

1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline (PubChem CID 144608569) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline
PubChem CID144608569
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline
SMILESC1=CC2CCCCC2CC1.C1=CCc2cnccc2C1
InChIInChI=1S/C10H16.C9H9N/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1/h1,5,9-10H,2-4,6-8H2;1-2,5-7H,3-4H2
InChIKeyMILLNUQWBBRSBC-UHFFFAOYSA-N
XLogP4.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline?
The IUPAC name of 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline (CID 144608569) is 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline?
The canonical SMILES for 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline is C1=CC2CCCCC2CC1.C1=CCc2cnccc2C1.
What is the InChIKey of 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline?
The InChIKey is MILLNUQWBBRSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C9H9N/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1/h1,5,9-10H,2-4,6-8H2;1-2,5-7H,3-4H2.
What are the key properties of 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline?
1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline has a molecular weight of 267.42 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,8a-octahydronaphthalene;5,8-dihydroisoquinoline is sourced from PubChem (CID 144608569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).