[7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene

C40H45N3O6S3 — CID 145184812

IUPAC[7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene
SMILESC/C=C\SC.CN(C(=O)CCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2)c1ccc(C(=O)Nc2ccc(C=O)cc2)cc1
InChIInChI=1S/C36H37N3O6S2.C4H8S/c1-38(28-12-8-26(9-13-28)33(42)37-27-10-6-25(24-40)7-11-27)32(41)14-17-39-18-15-35(16-19-39)22-29(23-35)45-34(43)36(44,30-4-2-20-46-30)31-5-3-21-47-31;1-3-4-5-2/h2-13,20-21,24,29,44H,14-19,22-23H2,1H3,(H,37,42);3-4H,1-2H3/b;4-3-
InChIKeyWEEWLQKGSXMOGW-QGAMPUOQSA-N
MW760.02 g/mol
LogP7.83
Rot. Bonds12

About [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene

[7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene (PubChem CID 145184812) has the molecular formula C40H45N3O6S3 and a molecular weight of 760.02 g/mol. Its IUPAC name is [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene.

Molecular Properties

Compound Name[7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene
PubChem CID145184812
Molecular FormulaC40H45N3O6S3
Molecular Weight760.02 g/mol
Exact Mass759.25
IUPAC Name[7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene
SMILESC/C=C\SC.CN(C(=O)CCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2)c1ccc(C(=O)Nc2ccc(C=O)cc2)cc1
InChIInChI=1S/C36H37N3O6S2.C4H8S/c1-38(28-12-8-26(9-13-28)33(42)37-27-10-6-25(24-40)7-11-27)32(41)14-17-39-18-15-35(16-19-39)22-29(23-35)45-34(43)36(44,30-4-2-20-46-30)31-5-3-21-47-31;1-3-4-5-2/h2-13,20-21,24,29,44H,14-19,22-23H2,1H3,(H,37,42);3-4H,1-2H3/b;4-3-
InChIKeyWEEWLQKGSXMOGW-QGAMPUOQSA-N
XLogP7.83
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.02
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[7-[3-(N,2-diamino-4-formylanilino)propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethane
CID 145233945
[7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122689817
tert-butyl 2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-azaspiro[3.6]decane-8-carboxylate
CID 155669119
[4-[[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67469465
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
4-[3-[4-[1-[3-[[4-(4-formylanilino)-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]propanoyl-methylamino]-N-(4-formylphenyl)butanamide
CID 142765397
7-azaspiro[3.5]nonan-2-yl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 159819430
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(1S,2S,4S,4'R)-4'-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxyspiro[5-oxabicyclo[2.1.0]pentane-2,2'-cyclopentane]-1'-yl]-trimethylazanium
CID 89366128
N-(4-formylphenyl)-3-piperidin-1-ylpropanamide
CID 123230186
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375

Frequently Asked Questions

What is the IUPAC name of [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene?
The IUPAC name of [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene (CID 145184812) is [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene.
What is the SMILES notation for [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene?
The canonical SMILES for [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene is C/C=C\SC.CN(C(=O)CCN1CCC2(CC1)CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2)c1ccc(C(=O)Nc2ccc(C=O)cc2)cc1.
What is the InChIKey of [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene?
The InChIKey is WEEWLQKGSXMOGW-QGAMPUOQSA-N. The full InChI is InChI=1S/C36H37N3O6S2.C4H8S/c1-38(28-12-8-26(9-13-28)33(42)37-27-10-6-25(24-40)7-11-27)32(41)14-17-39-18-15-35(16-19-39)22-29(23-35)45-34(43)36(44,30-4-2-20-46-30)31-5-3-21-47-31;1-3-4-5-2/h2-13,20-21,24,29,44H,14-19,22-23H2,1H3,(H,37,42);3-4H,1-2H3/b;4-3-.
What are the key properties of [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene?
[7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene has a molecular weight of 760.02 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[4-[(4-formylphenyl)carbamoyl]-N-methylanilino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;(Z)-1-methylsulfanylprop-1-ene is sourced from PubChem (CID 145184812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).