4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine

C20H28N2O — CID 118278291

IUPAC4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine
SMILESCC1=C2CN(C)C3C=C(OCCCC(C)C)C=CC3=C2C=CN1
InChIInChI=1S/C20H28N2O/c1-14(2)6-5-11-23-16-7-8-18-17-9-10-21-15(3)19(17)13-22(4)20(18)12-16/h7-10,12,14,20-21H,5-6,11,13H2,1-4H3
InChIKeyKNHJWAXIKDYJJW-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.89
Rot. Bonds5

About 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine

4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine (PubChem CID 118278291) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine.

Molecular Properties

Compound Name4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine
PubChem CID118278291
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine
SMILESCC1=C2CN(C)C3C=C(OCCCC(C)C)C=CC3=C2C=CN1
InChIInChI=1S/C20H28N2O/c1-14(2)6-5-11-23-16-7-8-18-17-9-10-21-15(3)19(17)13-22(4)20(18)12-16/h7-10,12,14,20-21H,5-6,11,13H2,1-4H3
InChIKeyKNHJWAXIKDYJJW-UHFFFAOYSA-N
XLogP3.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine?
The IUPAC name of 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine (CID 118278291) is 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine.
What is the SMILES notation for 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine?
The canonical SMILES for 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine is CC1=C2CN(C)C3C=C(OCCCC(C)C)C=CC3=C2C=CN1.
What is the InChIKey of 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine?
The InChIKey is KNHJWAXIKDYJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-14(2)6-5-11-23-16-7-8-18-17-9-10-21-15(3)19(17)13-22(4)20(18)12-16/h7-10,12,14,20-21H,5-6,11,13H2,1-4H3.
What are the key properties of 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine?
4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine has a molecular weight of 312.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-8-(4-methylpentoxy)-5,6a-dihydro-3H-benzo[c][2,7]naphthyridine is sourced from PubChem (CID 118278291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).