(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

C20H28N2O — CID 70900021

IUPAC(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESCCN1CCC(CN2C[C@@H]3CCCc4cccc(c43)C2=O)CC1
InChIInChI=1S/C20H28N2O/c1-2-21-11-9-15(10-12-21)13-22-14-17-7-3-5-16-6-4-8-18(19(16)17)20(22)23/h4,6,8,15,17H,2-3,5,7,9-14H2,1H3/t17-/m0/s1
InChIKeyOIHXAKZVZKEUTM-KRWDZBQOSA-N
MW312.46 g/mol
LogP3.29
Rot. Bonds3

About (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one

(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (PubChem CID 70900021) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
PubChem CID70900021
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
SMILESCCN1CCC(CN2C[C@@H]3CCCc4cccc(c43)C2=O)CC1
InChIInChI=1S/C20H28N2O/c1-2-21-11-9-15(10-12-21)13-22-14-17-7-3-5-16-6-4-8-18(19(16)17)20(22)23/h4,6,8,15,17H,2-3,5,7,9-14H2,1H3/t17-/m0/s1
InChIKeyOIHXAKZVZKEUTM-KRWDZBQOSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one (CID 70900021) is (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is CCN1CCC(CN2C[C@@H]3CCCc4cccc(c43)C2=O)CC1.
What is the InChIKey of (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
The InChIKey is OIHXAKZVZKEUTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O/c1-2-21-11-9-15(10-12-21)13-22-14-17-7-3-5-16-6-4-8-18(19(16)17)20(22)23/h4,6,8,15,17H,2-3,5,7,9-14H2,1H3/t17-/m0/s1.
What are the key properties of (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one?
(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one has a molecular weight of 312.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 70900021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).