2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline

C20H24N2 — CID 166806405

IUPAC2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline
SMILESCC1=CCC=CN=C1CC1=C(C)NC2(C)C=CC=CC2=C1C
InChIInChI=1S/C20H24N2/c1-14-9-6-8-12-21-19(14)13-17-15(2)18-10-5-7-11-20(18,4)22-16(17)3/h5,7-12,22H,6,13H2,1-4H3
InChIKeyOCJNFCOUPUOCID-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.76
Rot. Bonds2

About 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline

2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline (PubChem CID 166806405) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline.

Molecular Properties

Compound Name2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline
PubChem CID166806405
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline
SMILESCC1=CCC=CN=C1CC1=C(C)NC2(C)C=CC=CC2=C1C
InChIInChI=1S/C20H24N2/c1-14-9-6-8-12-21-19(14)13-17-15(2)18-10-5-7-11-20(18,4)22-16(17)3/h5,7-12,22H,6,13H2,1-4H3
InChIKeyOCJNFCOUPUOCID-UHFFFAOYSA-N
XLogP4.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline?
The IUPAC name of 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline (CID 166806405) is 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline.
What is the SMILES notation for 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline?
The canonical SMILES for 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline is CC1=CCC=CN=C1CC1=C(C)NC2(C)C=CC=CC2=C1C.
What is the InChIKey of 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline?
The InChIKey is OCJNFCOUPUOCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2/c1-14-9-6-8-12-21-19(14)13-17-15(2)18-10-5-7-11-20(18,4)22-16(17)3/h5,7-12,22H,6,13H2,1-4H3.
What are the key properties of 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline?
2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline has a molecular weight of 292.43 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8a-trimethyl-3-[(6-methyl-4H-azepin-7-yl)methyl]-1H-quinoline is sourced from PubChem (CID 166806405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).