(3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

C20H26N2O — CID 70302116

IUPAC(3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESCC1(N2C[C@H]3CCCc4cccc(c43)C2=O)CN2CCC1CC2
InChIInChI=1S/C20H26N2O/c1-20(13-21-10-8-16(20)9-11-21)22-12-15-6-2-4-14-5-3-7-17(18(14)15)19(22)23/h3,5,7,15-16H,2,4,6,8-13H2,1H3/t15-,20?/m1/s1
InChIKeyHTMDTVGZGTWTTQ-IWPPFLRJSA-N
MW310.44 g/mol
LogP3.05
Rot. Bonds1

About (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

(3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (PubChem CID 70302116) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name(3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
PubChem CID70302116
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESCC1(N2C[C@H]3CCCc4cccc(c43)C2=O)CN2CCC1CC2
InChIInChI=1S/C20H26N2O/c1-20(13-21-10-8-16(20)9-11-21)22-12-15-6-2-4-14-5-3-7-17(18(14)15)19(22)23/h3,5,7,15-16H,2,4,6,8-13H2,1H3/t15-,20?/m1/s1
InChIKeyHTMDTVGZGTWTTQ-IWPPFLRJSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (CID 70302116) is (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is CC1(N2C[C@H]3CCCc4cccc(c43)C2=O)CN2CCC1CC2.
What is the InChIKey of (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The InChIKey is HTMDTVGZGTWTTQ-IWPPFLRJSA-N. The full InChI is InChI=1S/C20H26N2O/c1-20(13-21-10-8-16(20)9-11-21)22-12-15-6-2-4-14-5-3-7-17(18(14)15)19(22)23/h3,5,7,15-16H,2,4,6,8-13H2,1H3/t15-,20?/m1/s1.
What are the key properties of (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
(3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one has a molecular weight of 310.44 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 70302116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).