4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene

C18H24N2 — CID 20505368

IUPAC4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
SMILESC=CCC1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2
InChIInChI=1S/C18H24N2/c1-3-5-14-9-12-8-13-10-19-17-7-4-6-15(18(13)17)16(12)11-20(14)2/h3,7,13-14,19H,1,4-6,8-11H2,2H3
InChIKeyQBNVPEYKQNVMJU-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.16
Rot. Bonds2

About 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene

4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene (PubChem CID 20505368) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene.

Molecular Properties

Compound Name4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
PubChem CID20505368
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
SMILESC=CCC1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2
InChIInChI=1S/C18H24N2/c1-3-5-14-9-12-8-13-10-19-17-7-4-6-15(18(13)17)16(12)11-20(14)2/h3,7,13-14,19H,1,4-6,8-11H2,2H3
InChIKeyQBNVPEYKQNVMJU-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.16
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 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
The IUPAC name of 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene (CID 20505368) is 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene.
What is the SMILES notation for 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
The canonical SMILES for 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene is C=CCC1CC2=C(CN1C)C1=C3C(=CCC1)NCC3C2.
What is the InChIKey of 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
The InChIKey is QBNVPEYKQNVMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-3-5-14-9-12-8-13-10-19-17-7-4-6-15(18(13)17)16(12)11-20(14)2/h3,7,13-14,19H,1,4-6,8-11H2,2H3.
What are the key properties of 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene?
4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene has a molecular weight of 268.40 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene is sourced from PubChem (CID 20505368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).