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

C44H48Cl2N4O10 — CID 70157888

IUPAC3-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
SMILESCN(C)C(=O)COc1ccccc1C1CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C38H40Cl2N4O3.C6H8O7/c1-42(2)37(45)25-47-36-11-7-6-10-32(36)27-14-17-44(18-15-27)19-16-30(28-12-13-34(39)35(40)22-28)24-43(3)38(46)33-21-26(23-41)20-29-8-4-5-9-31(29)33;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13,20-22,27,30H,14-19,24-25H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t30-;/m1./s1
InChIKeyPTWRMUVMTPHIDQ-VNUFCWELSA-N
MW863.79 g/mol
LogP6.36
Rot. Bonds16

About 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

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 (PubChem CID 70157888) has the molecular formula C44H48Cl2N4O10 and a molecular weight of 863.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID70157888
Molecular FormulaC44H48Cl2N4O10
Molecular Weight863.79 g/mol
Exact Mass862.27
IUPAC Name3-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
SMILESCN(C)C(=O)COc1ccccc1C1CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C38H40Cl2N4O3.C6H8O7/c1-42(2)37(45)25-47-36-11-7-6-10-32(36)27-14-17-44(18-15-27)19-16-30(28-12-13-34(39)35(40)22-28)24-43(3)38(46)33-21-26(23-41)20-29-8-4-5-9-31(29)33;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13,20-22,27,30H,14-19,24-25H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t30-;/m1./s1
InChIKeyPTWRMUVMTPHIDQ-VNUFCWELSA-N
XLogP6.36
TPSA209.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.79
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)COc1ccccc1C1CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is PTWRMUVMTPHIDQ-VNUFCWELSA-N. The full InChI is InChI=1S/C38H40Cl2N4O3.C6H8O7/c1-42(2)37(45)25-47-36-11-7-6-10-32(36)27-14-17-44(18-15-27)19-16-30(28-12-13-34(39)35(40)22-28)24-43(3)38(46)33-21-26(23-41)20-29-8-4-5-9-31(29)33;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13,20-22,27,30H,14-19,24-25H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t30-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 863.79 g/mol, XLogP of 6.36, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70157888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).