1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine

C48H96N6 — CID 159190601

IUPAC1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
SMILESCC1=C(C)CCN(C)CC1.CC1=C(C)CN(C)C1.CC1=C(C)CN(C)CC1.CC1CCN(C)CC1C.CC1CCN(C)CCC1C.CC1CN(C)CC1C
InChIInChI=1S/C9H19N.C9H17N.C8H17N.C8H15N.C7H15N.C7H13N/c2*1-8-4-6-10(3)7-5-9(8)2;2*1-7-4-5-9(3)6-8(7)2;2*1-6-4-8(3)5-7(6)2/h8-9H,4-7H2,1-3H3;4-7H2,1-3H3;7-8H,4-6H2,1-3H3;4-6H2,1-3H3;6-7H,4-5H2,1-3H3;4-5H2,1-3H3
InChIKeyKOAPKJHSLUJWTR-UHFFFAOYSA-N
MW757.34 g/mol
LogP9.76
Rot. Bonds

About 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine

1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine (PubChem CID 159190601) has the molecular formula C48H96N6 and a molecular weight of 757.34 g/mol. Its IUPAC name is 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
PubChem CID159190601
Molecular FormulaC48H96N6
Molecular Weight757.34 g/mol
Exact Mass756.77
IUPAC Name1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
SMILESCC1=C(C)CCN(C)CC1.CC1=C(C)CN(C)C1.CC1=C(C)CN(C)CC1.CC1CCN(C)CC1C.CC1CCN(C)CCC1C.CC1CN(C)CC1C
InChIInChI=1S/C9H19N.C9H17N.C8H17N.C8H15N.C7H15N.C7H13N/c2*1-8-4-6-10(3)7-5-9(8)2;2*1-7-4-5-9(3)6-8(7)2;2*1-6-4-8(3)5-7(6)2/h8-9H,4-7H2,1-3H3;4-7H2,1-3H3;7-8H,4-6H2,1-3H3;4-6H2,1-3H3;6-7H,4-5H2,1-3H3;4-5H2,1-3H3
InChIKeyKOAPKJHSLUJWTR-UHFFFAOYSA-N
XLogP9.76
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.34
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine (CID 159190601) is 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine is CC1=C(C)CCN(C)CC1.CC1=C(C)CN(C)C1.CC1=C(C)CN(C)CC1.CC1CCN(C)CC1C.CC1CCN(C)CCC1C.CC1CN(C)CC1C.
What is the InChIKey of 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
The InChIKey is KOAPKJHSLUJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C9H17N.C8H17N.C8H15N.C7H15N.C7H13N/c2*1-8-4-6-10(3)7-5-9(8)2;2*1-7-4-5-9(3)6-8(7)2;2*1-6-4-8(3)5-7(6)2/h8-9H,4-7H2,1-3H3;4-7H2,1-3H3;7-8H,4-6H2,1-3H3;4-6H2,1-3H3;6-7H,4-5H2,1-3H3;4-5H2,1-3H3.
What are the key properties of 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine has a molecular weight of 757.34 g/mol, XLogP of 9.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 159190601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).