1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine

C26H24N3O7S- — CID 67367204

IUPAC1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine
SMILESCOC(=O)COc1ccc(C#N)cc1CN1CCC(N(c2ccc3ccc(OC)cc3c2)S(=O)[O-])C1=O
InChIInChI=1S/C26H25N3O7S/c1-34-22-7-5-18-4-6-21(12-19(18)13-22)29(37(32)33)23-9-10-28(26(23)31)15-20-11-17(14-27)3-8-24(20)36-16-25(30)35-2/h3-8,11-13,23H,9-10,15-16H2,1-2H3,(H,32,33)/p-1
InChIKeyZJBNSLRQLHJLFR-UHFFFAOYSA-M
MW522.56 g/mol
LogP2.67
Rot. Bonds9

About 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine

1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine (PubChem CID 67367204) has the molecular formula C26H24N3O7S- and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine.

Molecular Properties

Compound Name1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine
PubChem CID67367204
Molecular FormulaC26H24N3O7S-
Molecular Weight522.56 g/mol
Exact Mass522.13
IUPAC Name1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine
SMILESCOC(=O)COc1ccc(C#N)cc1CN1CCC(N(c2ccc3ccc(OC)cc3c2)S(=O)[O-])C1=O
InChIInChI=1S/C26H25N3O7S/c1-34-22-7-5-18-4-6-21(12-19(18)13-22)29(37(32)33)23-9-10-28(26(23)31)15-20-11-17(14-27)3-8-24(20)36-16-25(30)35-2/h3-8,11-13,23H,9-10,15-16H2,1-2H3,(H,32,33)/p-1
InChIKeyZJBNSLRQLHJLFR-UHFFFAOYSA-M
XLogP2.67
TPSA132.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide
CID 139802151
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982
2-[4-methanehydrazonoyl-2-[[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 67365960
2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 67581126
3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
CID 166273118
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
N-[(3S)-1-[(5-cyanothiophen-3-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-sulfonamide
CID 139831104
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine
CID 57003092
methyl 2-[2-(2-aminopropyl)-4-methoxyphenoxy]acetate
CID 54930741
1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 19350876
1-(4-cyanophenyl)sulfonyl-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-4-carboxamide
CID 41287615

Frequently Asked Questions

What is the IUPAC name of 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine?
The IUPAC name of 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine (CID 67367204) is 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine.
What is the SMILES notation for 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine?
The canonical SMILES for 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine is COC(=O)COc1ccc(C#N)cc1CN1CCC(N(c2ccc3ccc(OC)cc3c2)S(=O)[O-])C1=O.
What is the InChIKey of 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine?
The InChIKey is ZJBNSLRQLHJLFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N3O7S/c1-34-22-7-5-18-4-6-21(12-19(18)13-22)29(37(32)33)23-9-10-28(26(23)31)15-20-11-17(14-27)3-8-24(20)36-16-25(30)35-2/h3-8,11-13,23H,9-10,15-16H2,1-2H3,(H,32,33)/p-1.
What are the key properties of 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine?
1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine has a molecular weight of 522.56 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-cyano-2-(2-methoxy-2-oxoethoxy)phenyl]methyl]-3-[(7-methoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopyrrolidine is sourced from PubChem (CID 67367204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).