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

C43H45Cl2N3O11S — CID 22622414

IUPAC2-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
SMILESCOC(=O)c1ccc(C2CCN(CCC(CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C37H37Cl2N3O4S.C6H8O7/c1-41(36(43)32-19-24(22-40)18-27-6-4-5-7-30(27)32)23-29(26-9-11-33(38)34(39)20-26)14-17-42-15-12-25(13-16-42)31-10-8-28(37(44)46-2)21-35(31)47(3)45;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,18-21,25,29H,12-17,23H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGZAFICRUWJYWGV-UHFFFAOYSA-N
MW882.82 g/mol
LogP6.42
Rot. Bonds15

About 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

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 (PubChem CID 22622414) has the molecular formula C43H45Cl2N3O11S and a molecular weight of 882.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID22622414
Molecular FormulaC43H45Cl2N3O11S
Molecular Weight882.82 g/mol
Exact Mass881.22
IUPAC Name2-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
SMILESCOC(=O)c1ccc(C2CCN(CCC(CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C37H37Cl2N3O4S.C6H8O7/c1-41(36(43)32-19-24(22-40)18-27-6-4-5-7-30(27)32)23-29(26-9-11-33(38)34(39)20-26)14-17-42-15-12-25(13-16-42)31-10-8-28(37(44)46-2)21-35(31)47(3)45;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,18-21,25,29H,12-17,23H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGZAFICRUWJYWGV-UHFFFAOYSA-N
XLogP6.42
TPSA222.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.82
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 11093690
3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 70203800
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70157888
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11039555
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-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 22622403
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
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715617
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
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
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 18715650
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 73354842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(C2CCN(CCC(CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c(S(C)=O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is GZAFICRUWJYWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37Cl2N3O4S.C6H8O7/c1-41(36(43)32-19-24(22-40)18-27-6-4-5-7-30(27)32)23-29(26-9-11-33(38)34(39)20-26)14-17-42-15-12-25(13-16-42)31-10-8-28(37(44)46-2)21-35(31)47(3)45;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,18-21,25,29H,12-17,23H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 882.82 g/mol, XLogP of 6.42, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22622414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).