2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one

C24H26N2O4 — CID 53147686

IUPAC2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one
SMILESO=C(C1c2ccccc2CC(=O)N1Cc1ccccc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C24H26N2O4/c27-21-16-19-8-4-5-9-20(19)22(26(21)17-18-6-2-1-3-7-18)23(28)25-12-10-24(11-13-25)29-14-15-30-24/h1-9,22H,10-17H2
InChIKeyOOLVUUYUCVNHKQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.68
Rot. Bonds3

About 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one

2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 53147686) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one
PubChem CID53147686
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one
SMILESO=C(C1c2ccccc2CC(=O)N1Cc1ccccc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C24H26N2O4/c27-21-16-19-8-4-5-9-20(19)22(26(21)17-18-6-2-1-3-7-18)23(28)25-12-10-24(11-13-25)29-14-15-30-24/h1-9,22H,10-17H2
InChIKeyOOLVUUYUCVNHKQ-UHFFFAOYSA-N
XLogP2.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
CID 95096486
2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147532
(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 132992446
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone
CID 1246532
2-(2-methoxyethyl)-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147763
2-benzyl-N-(furan-2-ylmethyl)-N-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147717
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 110677758
2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 53147714
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-naphthalen-1-ylcyclopropyl)methanone
CID 71878166
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 113185301
1-(4-benzylpiperidin-1-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethane-1,2-dione
CID 108985978
(4-benzylpiperidin-1-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 108989730

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one (CID 53147686) is 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one is O=C(C1c2ccccc2CC(=O)N1Cc1ccccc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is OOLVUUYUCVNHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-21-16-19-8-4-5-9-20(19)22(26(21)17-18-6-2-1-3-7-18)23(28)25-12-10-24(11-13-25)29-14-15-30-24/h1-9,22H,10-17H2.
What are the key properties of 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one?
2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 406.48 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53147686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).