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

C18H28N2O3 — CID 24747515

IUPAC(4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)N3CCOCC3)[C@H]2C1=O
InChIInChI=1S/C18H28N2O3/c1-2-3-8-19-9-7-14-5-4-6-15(16(14)18(19)22)17(21)20-10-12-23-13-11-20/h4-5,14-16H,2-3,6-13H2,1H3/t14-,15-,16+/m1/s1
InChIKeyKIZADJQKOVHVOZ-OAGGEKHMSA-N
MW320.43 g/mol
LogP1.69
Rot. Bonds4

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

(4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (PubChem CID 24747515) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
PubChem CID24747515
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)N3CCOCC3)[C@H]2C1=O
InChIInChI=1S/C18H28N2O3/c1-2-3-8-19-9-7-14-5-4-6-15(16(14)18(19)22)17(21)20-10-12-23-13-11-20/h4-5,14-16H,2-3,6-13H2,1H3/t14-,15-,16+/m1/s1
InChIKeyKIZADJQKOVHVOZ-OAGGEKHMSA-N
XLogP1.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.69
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-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The IUPAC name of (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (CID 24747515) is (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is CCCCN1CC[C@H]2C=CC[C@@H](C(=O)N3CCOCC3)[C@H]2C1=O.
What is the InChIKey of (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The InChIKey is KIZADJQKOVHVOZ-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-2-3-8-19-9-7-14-5-4-6-15(16(14)18(19)22)17(21)20-10-12-23-13-11-20/h4-5,14-16H,2-3,6-13H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
(4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one has a molecular weight of 320.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-butyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is sourced from PubChem (CID 24747515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).