(3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C17H31N3 — CID 71653673

IUPAC(3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)CCC[C@H]1C[C@H]2CCC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C17H31N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h12-16H,4-11H2,1-3H3,(H,18,19)/t13-,14+,15+,16-/m1/s1
InChIKeyRHSVQMFZWASERP-FXUDXRNXSA-N
MW277.46 g/mol
LogP3.55
Rot. Bonds4

About (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

(3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71653673) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71653673
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name(3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)CCC[C@H]1C[C@H]2CCC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C17H31N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h12-16H,4-11H2,1-3H3,(H,18,19)/t13-,14+,15+,16-/m1/s1
InChIKeyRHSVQMFZWASERP-FXUDXRNXSA-N
XLogP3.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71653673) is (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CC(C)CCC[C@H]1C[C@H]2CCC[C@H]3C[C@@H](C)NC(=N1)N23.
What is the InChIKey of (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is RHSVQMFZWASERP-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H31N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h12-16H,4-11H2,1-3H3,(H,18,19)/t13-,14+,15+,16-/m1/s1.
What are the key properties of (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 277.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9S,11R)-11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71653673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).