(3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane

C20H31N — CID 137454646

IUPAC(3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane
SMILESCc1cc(C)c(C)c(N2[C@@H](C)C3(C)CC2(C)C(C)C3C)c1
InChIInChI=1S/C20H31N/c1-12-9-13(2)14(3)18(10-12)21-17(6)19(7)11-20(21,8)16(5)15(19)4/h9-10,15-17H,11H2,1-8H3/t15?,16?,17-,19?,20?/m0/s1
InChIKeyWXXVVPRNKNGZQF-XRFGPQKQSA-N
MW285.48 g/mol
LogP5.26
Rot. Bonds1

About (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane

(3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 137454646) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane
PubChem CID137454646
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name(3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane
SMILESCc1cc(C)c(C)c(N2[C@@H](C)C3(C)CC2(C)C(C)C3C)c1
InChIInChI=1S/C20H31N/c1-12-9-13(2)14(3)18(10-12)21-17(6)19(7)11-20(21,8)16(5)15(19)4/h9-10,15-17H,11H2,1-8H3/t15?,16?,17-,19?,20?/m0/s1
InChIKeyWXXVVPRNKNGZQF-XRFGPQKQSA-N
XLogP5.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane (CID 137454646) is (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane is Cc1cc(C)c(C)c(N2[C@@H](C)C3(C)CC2(C)C(C)C3C)c1.
What is the InChIKey of (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is WXXVVPRNKNGZQF-XRFGPQKQSA-N. The full InChI is InChI=1S/C20H31N/c1-12-9-13(2)14(3)18(10-12)21-17(6)19(7)11-20(21,8)16(5)15(19)4/h9-10,15-17H,11H2,1-8H3/t15?,16?,17-,19?,20?/m0/s1.
What are the key properties of (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane?
(3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 285.48 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3,4,5,6-pentamethyl-2-(2,3,5-trimethylphenyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 137454646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).