(12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane

C27H42N2 — CID 143236732

IUPAC(12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane
SMILESCC.CC.CC[C@@H]1NC2C=CC=CC=C2/N=C(\C)Cc2ccccc2C1(C)CC
InChIInChI=1S/C23H30N2.2C2H6/c1-5-22-23(4,6-2)19-13-11-10-12-18(19)16-17(3)24-20-14-8-7-9-15-21(20)25-22;2*1-2/h7-15,21-22,25H,5-6,16H2,1-4H3;2*1-2H3/b24-17+;;/t21?,22-,23?;;/m0../s1
InChIKeyRMKUVBVSEIWOTG-BRMLZEMQSA-N
MW394.65 g/mol
LogP7.17
Rot. Bonds2

About (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane

(12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane (PubChem CID 143236732) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane.

Molecular Properties

Compound Name(12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane
PubChem CID143236732
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name(12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane
SMILESCC.CC.CC[C@@H]1NC2C=CC=CC=C2/N=C(\C)Cc2ccccc2C1(C)CC
InChIInChI=1S/C23H30N2.2C2H6/c1-5-22-23(4,6-2)19-13-11-10-12-18(19)16-17(3)24-20-14-8-7-9-15-21(20)25-22;2*1-2/h7-15,21-22,25H,5-6,16H2,1-4H3;2*1-2H3/b24-17+;;/t21?,22-,23?;;/m0../s1
InChIKeyRMKUVBVSEIWOTG-BRMLZEMQSA-N
XLogP7.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane?
The IUPAC name of (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane (CID 143236732) is (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane.
What is the SMILES notation for (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane?
The canonical SMILES for (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane is CC.CC.CC[C@@H]1NC2C=CC=CC=C2/N=C(\C)Cc2ccccc2C1(C)CC.
What is the InChIKey of (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane?
The InChIKey is RMKUVBVSEIWOTG-BRMLZEMQSA-N. The full InChI is InChI=1S/C23H30N2.2C2H6/c1-5-22-23(4,6-2)19-13-11-10-12-18(19)16-17(3)24-20-14-8-7-9-15-21(20)25-22;2*1-2/h7-15,21-22,25H,5-6,16H2,1-4H3;2*1-2H3/b24-17+;;/t21?,22-,23?;;/m0../s1.
What are the key properties of (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane?
(12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane has a molecular weight of 394.65 g/mol, XLogP of 7.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-11,12-diethyl-3,11-dimethyl-2,13-diazatricyclo[12.5.0.05,10]nonadeca-1(19),2,5,7,9,15,17-heptaene;ethane is sourced from PubChem (CID 143236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).