4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene

C26H41NO — CID 70512139

IUPAC4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene
SMILESCCCCCCCCN1CCC23CCCCC2(CCc2ccc(OC)cc23)C1
InChIInChI=1S/C26H41NO/c1-3-4-5-6-7-10-18-27-19-17-26-15-9-8-14-25(26,21-27)16-13-22-11-12-23(28-2)20-24(22)26/h11-12,20H,3-10,13-19,21H2,1-2H3
InChIKeyPCWQQDBCVCYQPC-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.51
Rot. Bonds8

About 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene

4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene (PubChem CID 70512139) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene
PubChem CID70512139
Molecular FormulaC26H41NO
Molecular Weight383.62 g/mol
Exact Mass383.32
IUPAC Name4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene
SMILESCCCCCCCCN1CCC23CCCCC2(CCc2ccc(OC)cc23)C1
InChIInChI=1S/C26H41NO/c1-3-4-5-6-7-10-18-27-19-17-26-15-9-8-14-25(26,21-27)16-13-22-11-12-23(28-2)20-24(22)26/h11-12,20H,3-10,13-19,21H2,1-2H3
InChIKeyPCWQQDBCVCYQPC-UHFFFAOYSA-N
XLogP6.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene with MolForge

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Related Compounds

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CID 67946215
(10S)-4-methoxy-17-(trifluoromethyl)-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 166677755
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(1R,9R)-11-(cyclopropylmethyl)-4-methoxy-11-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-trien-15-one
CID 101456242
1-butyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-ol
CID 102290359
2-(3-aminopropyl)-7-methoxyspiro[3,4-dihydronaphthalene-1,1'-cyclopentane]-2-ol
CID 19983228
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
1-[4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-4,4-dimethylpiperidine
CID 11603049

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene?
The IUPAC name of 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene (CID 70512139) is 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene.
What is the SMILES notation for 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene?
The canonical SMILES for 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene is CCCCCCCCN1CCC23CCCCC2(CCc2ccc(OC)cc23)C1.
What is the InChIKey of 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene?
The InChIKey is PCWQQDBCVCYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO/c1-3-4-5-6-7-10-18-27-19-17-26-15-9-8-14-25(26,21-27)16-13-22-11-12-23(28-2)20-24(22)26/h11-12,20H,3-10,13-19,21H2,1-2H3.
What are the key properties of 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene?
4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene has a molecular weight of 383.62 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-12-octyl-12-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene is sourced from PubChem (CID 70512139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).