(1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C21H36N2O2 — CID 110199385

IUPAC(1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)CC2CCCCC2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C21H36N2O2/c1-22-14-7-2-3-8-15-23(19-13-9-12-18(19)21(22)25)20(24)16-17-10-5-4-6-11-17/h17-19H,2-16H2,1H3/t18-,19+/m1/s1
InChIKeyRTNLMSVKRVUWDM-MOPGFXCFSA-N
MW348.53 g/mol
LogP3.99
Rot. Bonds2

About (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199385) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199385
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Name(1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)CC2CCCCC2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C21H36N2O2/c1-22-14-7-2-3-8-15-23(19-13-9-12-18(19)21(22)25)20(24)16-17-10-5-4-6-11-17/h17-19H,2-16H2,1H3/t18-,19+/m1/s1
InChIKeyRTNLMSVKRVUWDM-MOPGFXCFSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199385) is (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CN1CCCCCCN(C(=O)CC2CCCCC2)[C@H]2CCC[C@H]2C1=O.
What is the InChIKey of (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is RTNLMSVKRVUWDM-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-22-14-7-2-3-8-15-23(19-13-9-12-18(19)21(22)25)20(24)16-17-10-5-4-6-11-17/h17-19H,2-16H2,1H3/t18-,19+/m1/s1.
What are the key properties of (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 348.53 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2-cyclohexylacetyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).