4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene

C23H38N2 — CID 155347440

IUPAC4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene
SMILESCC[C@@H](C)CC1=NC2=CC(C=C1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C23H38N2/c1-3-19(2)17-22-10-9-21-12-15-25(16-13-23(18-21)24-22)14-11-20-7-5-4-6-8-20/h9-10,18-21H,3-8,11-17H2,1-2H3/t19-,21?/m1/s1
InChIKeySUBBTUWWIOTFRS-YMBRHYMPSA-N
MW342.57 g/mol
LogP6.00
Rot. Bonds6

About 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene

4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene (PubChem CID 155347440) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene
PubChem CID155347440
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene
SMILESCC[C@@H](C)CC1=NC2=CC(C=C1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C23H38N2/c1-3-19(2)17-22-10-9-21-12-15-25(16-13-23(18-21)24-22)14-11-20-7-5-4-6-8-20/h9-10,18-21H,3-8,11-17H2,1-2H3/t19-,21?/m1/s1
InChIKeySUBBTUWWIOTFRS-YMBRHYMPSA-N
XLogP6.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene?
The IUPAC name of 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene (CID 155347440) is 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene.
What is the SMILES notation for 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene?
The canonical SMILES for 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene is CC[C@@H](C)CC1=NC2=CC(C=C1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene?
The InChIKey is SUBBTUWWIOTFRS-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H38N2/c1-3-19(2)17-22-10-9-21-12-15-25(16-13-23(18-21)24-22)14-11-20-7-5-4-6-8-20/h9-10,18-21H,3-8,11-17H2,1-2H3/t19-,21?/m1/s1.
What are the key properties of 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene?
4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene has a molecular weight of 342.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-9-[(2R)-2-methylbutyl]-4,8-diazabicyclo[5.4.1]dodeca-7(12),8,10-triene is sourced from PubChem (CID 155347440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).