bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

C47H57N3O8 — CID 69329384

IUPACbis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCC1CCN(Cc2ccccc2)CC1C(N)C1CN(Cc2ccccc2)CCC1C.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H39N3.C20H18O8/c1-21-13-15-29(17-23-9-5-3-6-10-23)19-25(21)27(28)26-20-30(16-14-22(26)2)18-24-11-7-4-8-12-24;1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14/h3-12,21-22,25-27H,13-20,28H2,1-2H3;3-10,27-28H,1-2H3,(H,23,24)(H,25,26)
InChIKeyKYWMKBVFRNLAOT-UHFFFAOYSA-N
MW791.99 g/mol
LogP5.63
Rot. Bonds13

About bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (PubChem CID 69329384) has the molecular formula C47H57N3O8 and a molecular weight of 791.99 g/mol. Its IUPAC name is bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.

Molecular Properties

Compound Namebis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
PubChem CID69329384
Molecular FormulaC47H57N3O8
Molecular Weight791.99 g/mol
Exact Mass791.41
IUPAC Namebis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESCC1CCN(Cc2ccccc2)CC1C(N)C1CN(Cc2ccccc2)CCC1C.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H39N3.C20H18O8/c1-21-13-15-29(17-23-9-5-3-6-10-23)19-25(21)27(28)26-20-30(16-14-22(26)2)18-24-11-7-4-8-12-24;1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14/h3-12,21-22,25-27H,13-20,28H2,1-2H3;3-10,27-28H,1-2H3,(H,23,24)(H,25,26)
InChIKeyKYWMKBVFRNLAOT-UHFFFAOYSA-N
XLogP5.63
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.99
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The IUPAC name of bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (CID 69329384) is bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.
What is the SMILES notation for bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The canonical SMILES for bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is CC1CCN(Cc2ccccc2)CC1C(N)C1CN(Cc2ccccc2)CCC1C.Cc1ccc(C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The InChIKey is KYWMKBVFRNLAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3.C20H18O8/c1-21-13-15-29(17-23-9-5-3-6-10-23)19-25(21)27(28)26-20-30(16-14-22(26)2)18-24-11-7-4-8-12-24;1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14/h3-12,21-22,25-27H,13-20,28H2,1-2H3;3-10,27-28H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid has a molecular weight of 791.99 g/mol, XLogP of 5.63, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-4-methylpiperidin-3-yl)methanamine;2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 69329384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).