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

C16H27N3 — CID 71653822

IUPAC(3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCC4CC4)N=C(N1)N32
InChIInChI=1S/C16H27N3/c1-11-9-14-3-2-4-15-10-13(8-7-12-5-6-12)18-16(17-11)19(14)15/h11-15H,2-10H2,1H3,(H,17,18)/t11-,13+,14+,15-/m1/s1
InChIKeyIGDBOJVJXBXZMX-UQOMUDLDSA-N
MW261.41 g/mol
LogP2.91
Rot. Bonds3

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

(3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71653822) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71653822
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCC4CC4)N=C(N1)N32
InChIInChI=1S/C16H27N3/c1-11-9-14-3-2-4-15-10-13(8-7-12-5-6-12)18-16(17-11)19(14)15/h11-15H,2-10H2,1H3,(H,17,18)/t11-,13+,14+,15-/m1/s1
InChIKeyIGDBOJVJXBXZMX-UQOMUDLDSA-N
XLogP2.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.91
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)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71653822) is (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is C[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCC4CC4)N=C(N1)N32.
What is the InChIKey of (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is IGDBOJVJXBXZMX-UQOMUDLDSA-N. The full InChI is InChI=1S/C16H27N3/c1-11-9-14-3-2-4-15-10-13(8-7-12-5-6-12)18-16(17-11)19(14)15/h11-15H,2-10H2,1H3,(H,17,18)/t11-,13+,14+,15-/m1/s1.
What are the key properties of (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 261.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9S,11R)-3-(2-cyclopropylethyl)-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71653822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).