10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene

C21H30N2 — CID 57312867

IUPAC10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene
SMILESCC(C)=CCC1C2CC3=C4C=CCNC(C)(C3)C(C)C1N=C2C4
InChIInChI=1S/C21H30N2/c1-13(2)7-8-17-18-10-16-12-21(4)14(3)20(17)23-19(18)11-15(16)6-5-9-22-21/h5-7,14,17-18,20,22H,8-12H2,1-4H3
InChIKeyMZWPCNZBMRKDJQ-UHFFFAOYSA-N
MW310.49 g/mol
LogP4.45
Rot. Bonds2

About 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene

10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene (PubChem CID 57312867) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene.

Molecular Properties

Compound Name10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene
PubChem CID57312867
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene
SMILESCC(C)=CCC1C2CC3=C4C=CCNC(C)(C3)C(C)C1N=C2C4
InChIInChI=1S/C21H30N2/c1-13(2)7-8-17-18-10-16-12-21(4)14(3)20(17)23-19(18)11-15(16)6-5-9-22-21/h5-7,14,17-18,20,22H,8-12H2,1-4H3
InChIKeyMZWPCNZBMRKDJQ-UHFFFAOYSA-N
XLogP4.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene?
The IUPAC name of 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene (CID 57312867) is 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene.
What is the SMILES notation for 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene?
The canonical SMILES for 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene is CC(C)=CCC1C2CC3=C4C=CCNC(C)(C3)C(C)C1N=C2C4.
What is the InChIKey of 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene?
The InChIKey is MZWPCNZBMRKDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-13(2)7-8-17-18-10-16-12-21(4)14(3)20(17)23-19(18)11-15(16)6-5-9-22-21/h5-7,14,17-18,20,22H,8-12H2,1-4H3.
What are the key properties of 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene?
10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene has a molecular weight of 310.49 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dimethyl-15-(3-methylbut-2-enyl)-2,9-diazatetracyclo[8.5.1.03,14.05,12]hexadeca-2,5(12),6-triene is sourced from PubChem (CID 57312867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).