(5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid

C35H47N3O6 — CID 157140045

IUPAC(5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid
SMILESCOc1ccc(CN2CC[C@]3(CCC[C@H](C(=O)O)C3)C2=O)cc1.COc1ccc(CN2CC[C@]3(CCC[C@H](N)C3)C2=O)cc1
InChIInChI=1S/C18H23NO4.C17H24N2O2/c1-23-15-6-4-13(5-7-15)12-19-10-9-18(17(19)22)8-2-3-14(11-18)16(20)21;1-21-15-6-4-13(5-7-15)12-19-10-9-17(16(19)20)8-2-3-14(18)11-17/h4-7,14H,2-3,8-12H2,1H3,(H,20,21);4-7,14H,2-3,8-12,18H2,1H3/t14-,18-;14-,17-/m00/s1
InChIKeyAKBWXJHTCABNBA-LQNHZALNSA-N
MW605.78 g/mol
LogP5.00
Rot. Bonds7

About (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid

(5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid (PubChem CID 157140045) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid.

Molecular Properties

Compound Name(5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid
PubChem CID157140045
Molecular FormulaC35H47N3O6
Molecular Weight605.78 g/mol
Exact Mass605.35
IUPAC Name(5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid
SMILESCOc1ccc(CN2CC[C@]3(CCC[C@H](C(=O)O)C3)C2=O)cc1.COc1ccc(CN2CC[C@]3(CCC[C@H](N)C3)C2=O)cc1
InChIInChI=1S/C18H23NO4.C17H24N2O2/c1-23-15-6-4-13(5-7-15)12-19-10-9-18(17(19)22)8-2-3-14(11-18)16(20)21;1-21-15-6-4-13(5-7-15)12-19-10-9-17(16(19)20)8-2-3-14(18)11-17/h4-7,14H,2-3,8-12H2,1H3,(H,20,21);4-7,14H,2-3,8-12,18H2,1H3/t14-,18-;14-,17-/m00/s1
InChIKeyAKBWXJHTCABNBA-LQNHZALNSA-N
XLogP5.00
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532573
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858963
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859302
(1-((1R,4R)-4-((R)-1-(4-methoxyphenyl)ethylamino)-2,2-dimethylcyclohexanecarbonyl)-4-phenylpiperidin-4-yl)(pyrrolidin-1-yl)methanone
CID 45269316
(1-((1R,4R)-4-(4-methoxybenzylamino)-2,2-dimethylcyclohexanecarbonyl)-4-phenylpiperidin-4-yl)(pyrrolidin-1-yl)methanone
CID 45273649
2-[1-[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl]cyclohexyl]acetic acid
CID 2738269
2-[(3R,4R)-4-benzyl-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 24793527
(1-((1R,4R)-4-((S)-1-(4-methoxyphenyl)ethylamino)-2,2-dimethylcyclohexanecarbonyl)-4-phenylpiperidin-4-yl)(pyrrolidin-1-yl)methanone
CID 45270992
2-[2-(Dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322865
(2S,3S,4S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53647312
8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368469
(2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112444

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid?
The IUPAC name of (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid (CID 157140045) is (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid.
What is the SMILES notation for (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid?
The canonical SMILES for (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid is COc1ccc(CN2CC[C@]3(CCC[C@H](C(=O)O)C3)C2=O)cc1.COc1ccc(CN2CC[C@]3(CCC[C@H](N)C3)C2=O)cc1.
What is the InChIKey of (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid?
The InChIKey is AKBWXJHTCABNBA-LQNHZALNSA-N. The full InChI is InChI=1S/C18H23NO4.C17H24N2O2/c1-23-15-6-4-13(5-7-15)12-19-10-9-18(17(19)22)8-2-3-14(11-18)16(20)21;1-21-15-6-4-13(5-7-15)12-19-10-9-17(16(19)20)8-2-3-14(18)11-17/h4-7,14H,2-3,8-12H2,1H3,(H,20,21);4-7,14H,2-3,8-12,18H2,1H3/t14-,18-;14-,17-/m00/s1.
What are the key properties of (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid?
(5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid has a molecular weight of 605.78 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-amino-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one;(5R,7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decane-7-carboxylic acid is sourced from PubChem (CID 157140045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).