(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane

C24H29NO — CID 137454517

IUPAC(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCc1cc2oc3ccccc3c2cc1N1[C@@H](C)C2(C)CCC1(C)CC2C
InChIInChI=1S/C24H29NO/c1-15-12-22-19(18-8-6-7-9-21(18)26-22)13-20(15)25-17(3)24(5)11-10-23(25,4)14-16(24)2/h6-9,12-13,16-17H,10-11,14H2,1-5H3/t16?,17-,23?,24?/m0/s1
InChIKeyWLRKBQJWAPPTIV-OSOGFDRQSA-N
MW347.50 g/mol
LogP6.69
Rot. Bonds1

About (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane

(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane (PubChem CID 137454517) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
PubChem CID137454517
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCc1cc2oc3ccccc3c2cc1N1[C@@H](C)C2(C)CCC1(C)CC2C
InChIInChI=1S/C24H29NO/c1-15-12-22-19(18-8-6-7-9-21(18)26-22)13-20(15)25-17(3)24(5)11-10-23(25,4)14-16(24)2/h6-9,12-13,16-17H,10-11,14H2,1-5H3/t16?,17-,23?,24?/m0/s1
InChIKeyWLRKBQJWAPPTIV-OSOGFDRQSA-N
XLogP6.69
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane (CID 137454517) is (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane is Cc1cc2oc3ccccc3c2cc1N1[C@@H](C)C2(C)CCC1(C)CC2C.
What is the InChIKey of (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
The InChIKey is WLRKBQJWAPPTIV-OSOGFDRQSA-N. The full InChI is InChI=1S/C24H29NO/c1-15-12-22-19(18-8-6-7-9-21(18)26-22)13-20(15)25-17(3)24(5)11-10-23(25,4)14-16(24)2/h6-9,12-13,16-17H,10-11,14H2,1-5H3/t16?,17-,23?,24?/m0/s1.
What are the key properties of (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane?
(3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane has a molecular weight of 347.50 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3,4,5-tetramethyl-2-(3-methyldibenzofuran-2-yl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 137454517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).