(1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one

C16H27N3O2 — CID 146072579

IUPAC(1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one
SMILESCCN1C[C@H]2CN(C(=O)CC3CCCC3)C[C@@H](C1)C(=O)N2
InChIInChI=1S/C16H27N3O2/c1-2-18-8-13-9-19(11-14(10-18)17-16(13)21)15(20)7-12-5-3-4-6-12/h12-14H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyDBGYWZACHFGMCU-KGLIPLIRSA-N
MW293.41 g/mol
LogP0.85
Rot. Bonds3

About (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one (PubChem CID 146072579) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one
PubChem CID146072579
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one
SMILESCCN1C[C@H]2CN(C(=O)CC3CCCC3)C[C@@H](C1)C(=O)N2
InChIInChI=1S/C16H27N3O2/c1-2-18-8-13-9-19(11-14(10-18)17-16(13)21)15(20)7-12-5-3-4-6-12/h12-14H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyDBGYWZACHFGMCU-KGLIPLIRSA-N
XLogP0.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one (CID 146072579) is (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one is CCN1C[C@H]2CN(C(=O)CC3CCCC3)C[C@@H](C1)C(=O)N2.
What is the InChIKey of (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
The InChIKey is DBGYWZACHFGMCU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-2-18-8-13-9-19(11-14(10-18)17-16(13)21)15(20)7-12-5-3-4-6-12/h12-14H,2-11H2,1H3,(H,17,21)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one has a molecular weight of 293.41 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-cyclopentylacetyl)-7-ethyl-3,7,9-triazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 146072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).