ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate

C41H47Cl2N3O6S — CID 142150769

IUPACethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate
SMILESCC.COC(=O)CN(CC(CCN1CCC(c2ccc(OC)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c(OC)c(C#N)cc2ccccc12
InChIInChI=1S/C39H41Cl2N3O6S.C2H6/c1-48-30-10-11-31(35(21-30)51(4)47)25-13-16-43(17-14-25)18-15-28(26-9-12-33(40)34(41)20-26)23-44(24-36(45)49-2)39(46)37-32-8-6-5-7-27(32)19-29(22-42)38(37)50-3;1-2/h5-12,19-21,25,28H,13-18,23-24H2,1-4H3;1-2H3
InChIKeyPSFCBFCCSCPXJS-UHFFFAOYSA-N
MW780.82 g/mol
LogP8.47
Rot. Bonds13

About ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate

ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate (PubChem CID 142150769) has the molecular formula C41H47Cl2N3O6S and a molecular weight of 780.82 g/mol. Its IUPAC name is ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate
PubChem CID142150769
Molecular FormulaC41H47Cl2N3O6S
Molecular Weight780.82 g/mol
Exact Mass779.26
IUPAC Nameethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate
SMILESCC.COC(=O)CN(CC(CCN1CCC(c2ccc(OC)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c(OC)c(C#N)cc2ccccc12
InChIInChI=1S/C39H41Cl2N3O6S.C2H6/c1-48-30-10-11-31(35(21-30)51(4)47)25-13-16-43(17-14-25)18-15-28(26-9-12-33(40)34(41)20-26)23-44(24-36(45)49-2)39(46)37-32-8-6-5-7-27(32)19-29(22-42)38(37)50-3;1-2/h5-12,19-21,25,28H,13-18,23-24H2,1-4H3;1-2H3
InChIKeyPSFCBFCCSCPXJS-UHFFFAOYSA-N
XLogP8.47
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.82
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate with MolForge

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Related Compounds

N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide
CID 58649605
methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate
CID 163814919
methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-hydroxybutyl]amino]acetate
CID 58649594
methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 11093690
1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 58649590
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 18372261
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 22622414
3-cyano-2-[2-(3,4-dichlorophenyl)-4-[4-[(1S,2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]piperazin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 24882849
methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]amino]acetate
CID 21031225
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715637
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11039555
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide
CID 57022793

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate?
The IUPAC name of ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate (CID 142150769) is ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate.
What is the SMILES notation for ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate?
The canonical SMILES for ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate is CC.COC(=O)CN(CC(CCN1CCC(c2ccc(OC)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c(OC)c(C#N)cc2ccccc12.
What is the InChIKey of ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate?
The InChIKey is PSFCBFCCSCPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Cl2N3O6S.C2H6/c1-48-30-10-11-31(35(21-30)51(4)47)25-13-16-43(17-14-25)18-15-28(26-9-12-33(40)34(41)20-26)23-44(24-36(45)49-2)39(46)37-32-8-6-5-7-27(32)19-29(22-42)38(37)50-3;1-2/h5-12,19-21,25,28H,13-18,23-24H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate?
ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate has a molecular weight of 780.82 g/mol, XLogP of 8.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]amino]acetate is sourced from PubChem (CID 142150769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).