(1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

C17H27N3 — CID 11832570

IUPAC(1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCCCC/C=C/C1=C2NC(N)=N[C@H]3CC[C@@H](C[C@@H]1C)[C@@H]23
InChIInChI=1S/C17H27N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h6-7,11-12,14-15H,3-5,8-10H2,1-2H3,(H3,18,19,20)/b7-6+/t11-,12-,14-,15+/m0/s1
InChIKeyXPYZAFRSQMDKPJ-OFQNNGORSA-N
MW273.42 g/mol
LogP3.34
Rot. Bonds4

About (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine

(1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (PubChem CID 11832570) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine.

Molecular Properties

Compound Name(1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
PubChem CID11832570
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name(1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCCCC/C=C/C1=C2NC(N)=N[C@H]3CC[C@@H](C[C@@H]1C)[C@@H]23
InChIInChI=1S/C17H27N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h6-7,11-12,14-15H,3-5,8-10H2,1-2H3,(H3,18,19,20)/b7-6+/t11-,12-,14-,15+/m0/s1
InChIKeyXPYZAFRSQMDKPJ-OFQNNGORSA-N
XLogP3.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The IUPAC name of (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (CID 11832570) is (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine.
What is the SMILES notation for (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The canonical SMILES for (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is CCCC/C=C/C1=C2NC(N)=N[C@H]3CC[C@@H](C[C@@H]1C)[C@@H]23.
What is the InChIKey of (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The InChIKey is XPYZAFRSQMDKPJ-OFQNNGORSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h6-7,11-12,14-15H,3-5,8-10H2,1-2H3,(H3,18,19,20)/b7-6+/t11-,12-,14-,15+/m0/s1.
What are the key properties of (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
(1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine has a molecular weight of 273.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is sourced from PubChem (CID 11832570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).