(4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

C21H26N2O3 — CID 24747517

IUPAC(4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCOCC2)CCN1Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c24-20(22-11-13-26-14-12-22)18-8-4-7-17-9-10-23(21(25)19(17)18)15-16-5-2-1-3-6-16/h1-7,17-19H,8-15H2/t17-,18-,19+/m1/s1
InChIKeyUXAIZBGBMIJJOW-QRVBRYPASA-N
MW354.45 g/mol
LogP2.09
Rot. Bonds3

About (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

(4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (PubChem CID 24747517) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
PubChem CID24747517
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCOCC2)CCN1Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c24-20(22-11-13-26-14-12-22)18-8-4-7-17-9-10-23(21(25)19(17)18)15-16-5-2-1-3-6-16/h1-7,17-19H,8-15H2/t17-,18-,19+/m1/s1
InChIKeyUXAIZBGBMIJJOW-QRVBRYPASA-N
XLogP2.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The IUPAC name of (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (CID 24747517) is (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCOCC2)CCN1Cc1ccccc1.
What is the InChIKey of (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The InChIKey is UXAIZBGBMIJJOW-QRVBRYPASA-N. The full InChI is InChI=1S/C21H26N2O3/c24-20(22-11-13-26-14-12-22)18-8-4-7-17-9-10-23(21(25)19(17)18)15-16-5-2-1-3-6-16/h1-7,17-19H,8-15H2/t17-,18-,19+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
(4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-benzyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is sourced from PubChem (CID 24747517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).