1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

C47H57N3O8 — CID 67010669

IUPAC1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCC1CCN(Cc2ccccc2)CC1N(C)[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C27H39N3.C20H18O8/c1-22-14-16-29(18-24-10-6-4-7-11-24)20-26(22)28(3)27-21-30(17-15-23(27)2)19-25-12-8-5-9-13-25;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h4-13,22-23,26-27H,14-21H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t22-,23?,26+,27?;15-,16-/m11/s1
InChIKeyHNRGLDIVGYJAMA-AAZCDZFCSA-N
MW791.99 g/mol
LogP6.96
Rot. Bonds13

About 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (PubChem CID 67010669) has the molecular formula C47H57N3O8 and a molecular weight of 791.99 g/mol. Its IUPAC name is 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.

Molecular Properties

Compound Name1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
PubChem CID67010669
Molecular FormulaC47H57N3O8
Molecular Weight791.99 g/mol
Exact Mass791.41
IUPAC Name1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
SMILESCC1CCN(Cc2ccccc2)CC1N(C)[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C27H39N3.C20H18O8/c1-22-14-16-29(18-24-10-6-4-7-11-24)20-26(22)28(3)27-21-30(17-15-23(27)2)19-25-12-8-5-9-13-25;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h4-13,22-23,26-27H,14-21H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t22-,23?,26+,27?;15-,16-/m11/s1
InChIKeyHNRGLDIVGYJAMA-AAZCDZFCSA-N
XLogP6.96
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.99
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The IUPAC name of 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid (CID 67010669) is 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid.
What is the SMILES notation for 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The canonical SMILES for 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is CC1CCN(Cc2ccccc2)CC1N(C)[C@H]1CN(Cc2ccccc2)CC[C@H]1C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
The InChIKey is HNRGLDIVGYJAMA-AAZCDZFCSA-N. The full InChI is InChI=1S/C27H39N3.C20H18O8/c1-22-14-16-29(18-24-10-6-4-7-11-24)20-26(22)28(3)27-21-30(17-15-23(27)2)19-25-12-8-5-9-13-25;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h4-13,22-23,26-27H,14-21H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t22-,23?,26+,27?;15-,16-/m11/s1.
What are the key properties of 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid?
1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid has a molecular weight of 791.99 g/mol, XLogP of 6.96, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid is sourced from PubChem (CID 67010669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).