5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine

C42H46N4O3 — CID 161083005

IUPAC5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine
SMILESC[C@@H](/N=C1\CN(Cc2ccccc2)C(=O)C12CC2)c1ccccc1.C[C@@H](N)c1ccccc1.O=C1CN(Cc2ccccc2)C(=O)C12CC2
InChIInChI=1S/C21H22N2O.C13H13NO2.C8H11N/c1-16(18-10-6-3-7-11-18)22-19-15-23(20(24)21(19)12-13-21)14-17-8-4-2-5-9-17;15-11-9-14(12(16)13(11)6-7-13)8-10-4-2-1-3-5-10;1-7(9)8-5-3-2-4-6-8/h2-11,16H,12-15H2,1H3;1-5H,6-9H2;2-7H,9H2,1H3/b22-19+;;/t16-;;7-/m1.1/s1
InChIKeyUGDOEKQNLVHYOT-ZCGYVXMHSA-N
MW654.86 g/mol
LogP7.10
Rot. Bonds7

About 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine

5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine (PubChem CID 161083005) has the molecular formula C42H46N4O3 and a molecular weight of 654.86 g/mol. Its IUPAC name is 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine.

Molecular Properties

Compound Name5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine
PubChem CID161083005
Molecular FormulaC42H46N4O3
Molecular Weight654.86 g/mol
Exact Mass654.36
IUPAC Name5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine
SMILESC[C@@H](/N=C1\CN(Cc2ccccc2)C(=O)C12CC2)c1ccccc1.C[C@@H](N)c1ccccc1.O=C1CN(Cc2ccccc2)C(=O)C12CC2
InChIInChI=1S/C21H22N2O.C13H13NO2.C8H11N/c1-16(18-10-6-3-7-11-18)22-19-15-23(20(24)21(19)12-13-21)14-17-8-4-2-5-9-17;15-11-9-14(12(16)13(11)6-7-13)8-10-4-2-1-3-5-10;1-7(9)8-5-3-2-4-6-8/h2-11,16H,12-15H2,1H3;1-5H,6-9H2;2-7H,9H2,1H3/b22-19+;;/t16-;;7-/m1.1/s1
InChIKeyUGDOEKQNLVHYOT-ZCGYVXMHSA-N
XLogP7.10
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine with MolForge

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Related Compounds

(7Z)-5-benzyl-7-methoxyimino-5-azaspiro[2.4]heptan-4-one
CID 87210371
(8Z)-6-benzyl-8-hydroxyimino-6-azaspiro[3.4]octan-5-one
CID 10681742
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
1-benzyl-N-[(1R)-1-phenylethyl]piperidin-4-imine
CID 102438908
7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one
CID 160687276
1-benzyl-3-butyl-3-hydroperoxypyrrolidine-2,4-dione
CID 56955826
6-[(1R)-1-phenylethyl]-6-azaspiro[3.4]octane-5,8-dione
CID 10681694
ethane;(1R)-1-phenylethanamine
CID 142977390
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
ethane;formamide;1-phenylethanamine
CID 154651145
1'-benzylspiro[2,3-dihydro-1H-naphthalene-4,3'-azetidine]-2'-one
CID 169057699
1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione
CID 174170204

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine?
The IUPAC name of 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine (CID 161083005) is 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine.
What is the SMILES notation for 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine?
The canonical SMILES for 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine is C[C@@H](/N=C1\CN(Cc2ccccc2)C(=O)C12CC2)c1ccccc1.C[C@@H](N)c1ccccc1.O=C1CN(Cc2ccccc2)C(=O)C12CC2.
What is the InChIKey of 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine?
The InChIKey is UGDOEKQNLVHYOT-ZCGYVXMHSA-N. The full InChI is InChI=1S/C21H22N2O.C13H13NO2.C8H11N/c1-16(18-10-6-3-7-11-18)22-19-15-23(20(24)21(19)12-13-21)14-17-8-4-2-5-9-17;15-11-9-14(12(16)13(11)6-7-13)8-10-4-2-1-3-5-10;1-7(9)8-5-3-2-4-6-8/h2-11,16H,12-15H2,1H3;1-5H,6-9H2;2-7H,9H2,1H3/b22-19+;;/t16-;;7-/m1.1/s1.
What are the key properties of 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine?
5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine has a molecular weight of 654.86 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine is sourced from PubChem (CID 161083005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).