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

C17H24N2O3 — CID 70839824

IUPAC(4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C(C1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@H]12)N1CCOCC1
InChIInChI=1S/C17H24N2O3/c20-16(18-8-10-22-11-9-18)14-3-1-2-12-6-7-19(13-4-5-13)17(21)15(12)14/h1-2,12-15H,3-11H2/t12-,14?,15+/m1/s1
InChIKeyOOIXOWZNVIDTLA-ATFAPYMMSA-N
MW304.39 g/mol
LogP1.05
Rot. Bonds2

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

(4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (PubChem CID 70839824) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
PubChem CID70839824
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C(C1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@H]12)N1CCOCC1
InChIInChI=1S/C17H24N2O3/c20-16(18-8-10-22-11-9-18)14-3-1-2-12-6-7-19(13-4-5-13)17(21)15(12)14/h1-2,12-15H,3-11H2/t12-,14?,15+/m1/s1
InChIKeyOOIXOWZNVIDTLA-ATFAPYMMSA-N
XLogP1.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.05
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,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The IUPAC name of (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (CID 70839824) is (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is O=C(C1CC=C[C@@H]2CCN(C3CC3)C(=O)[C@H]12)N1CCOCC1.
What is the InChIKey of (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The InChIKey is OOIXOWZNVIDTLA-ATFAPYMMSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-16(18-8-10-22-11-9-18)14-3-1-2-12-6-7-19(13-4-5-13)17(21)15(12)14/h1-2,12-15H,3-11H2/t12-,14?,15+/m1/s1.
What are the key properties of (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
(4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-cyclopropyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is sourced from PubChem (CID 70839824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).