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

C15H23N3 — CID 45100977

IUPAC(1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCC/C=C/C1=C2NC(N)=N[C@H]3CC[C@@H](C[C@@H]1C)[C@@H]23
InChIInChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H3,16,17,18)/b5-4+/t9-,10-,12-,13+/m0/s1
InChIKeyYSZQKSLEUOCOPD-GWZQUTHXSA-N
MW245.37 g/mol
LogP2.56
Rot. Bonds2

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

(1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (PubChem CID 45100977) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is (1S,4S,10S,12R)-9-[(E)-but-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)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
PubChem CID45100977
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name(1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
SMILESCC/C=C/C1=C2NC(N)=N[C@H]3CC[C@@H](C[C@@H]1C)[C@@H]23
InChIInChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H3,16,17,18)/b5-4+/t9-,10-,12-,13+/m0/s1
InChIKeyYSZQKSLEUOCOPD-GWZQUTHXSA-N
XLogP2.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4S,10S,12R)-9-[(E)-but-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)-but-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)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine (CID 45100977) is (1S,4S,10S,12R)-9-[(E)-but-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)-but-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)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is CC/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)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
The InChIKey is YSZQKSLEUOCOPD-GWZQUTHXSA-N. The full InChI is InChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H3,16,17,18)/b5-4+/t9-,10-,12-,13+/m0/s1.
What are the key properties of (1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine?
(1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine has a molecular weight of 245.37 g/mol, XLogP of 2.56, 2 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)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine is sourced from PubChem (CID 45100977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).