(5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene

C19H30N2 — CID 155238505

IUPAC(5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene
SMILESCCCC/C1=C/C=C\CNCC2=CCCC2/C(C)=N/CC1
InChIInChI=1S/C19H30N2/c1-3-4-8-17-9-5-6-13-20-15-18-10-7-11-19(18)16(2)21-14-12-17/h5-6,9-10,19-20H,3-4,7-8,11-15H2,1-2H3/b6-5-,17-9-,21-16+
InChIKeyVVXCDMVLMLTCEI-QRMGZPQESA-N
MW286.46 g/mol
LogP4.45
Rot. Bonds3

About (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene

(5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene (PubChem CID 155238505) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene.

Molecular Properties

Compound Name(5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene
PubChem CID155238505
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name(5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene
SMILESCCCC/C1=C/C=C\CNCC2=CCCC2/C(C)=N/CC1
InChIInChI=1S/C19H30N2/c1-3-4-8-17-9-5-6-13-20-15-18-10-7-11-19(18)16(2)21-14-12-17/h5-6,9-10,19-20H,3-4,7-8,11-15H2,1-2H3/b6-5-,17-9-,21-16+
InChIKeyVVXCDMVLMLTCEI-QRMGZPQESA-N
XLogP4.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
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 (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene?
The IUPAC name of (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene (CID 155238505) is (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene.
What is the SMILES notation for (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene?
The canonical SMILES for (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene is CCCC/C1=C/C=C\CNCC2=CCCC2/C(C)=N/CC1.
What is the InChIKey of (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene?
The InChIKey is VVXCDMVLMLTCEI-QRMGZPQESA-N. The full InChI is InChI=1S/C19H30N2/c1-3-4-8-17-9-5-6-13-20-15-18-10-7-11-19(18)16(2)21-14-12-17/h5-6,9-10,19-20H,3-4,7-8,11-15H2,1-2H3/b6-5-,17-9-,21-16+.
What are the key properties of (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene?
(5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene has a molecular weight of 286.46 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene is sourced from PubChem (CID 155238505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).