5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C42H56N12O5 — CID 174228133

IUPAC5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(N2CCC(CN3CCC(c4ccc(Nc5nc(N6CCCC(N7CCN(C)C7=O)C6)nnc5C(N)=O)cc4CO)CC3)CC2)ccc1N1CCC(=O)NC1=O
InChIInChI=1S/C42H56N12O5/c1-27-22-32(6-8-35(27)54-19-13-36(56)45-41(54)58)51-17-9-28(10-18-51)24-50-15-11-29(12-16-50)34-7-5-31(23-30(34)26-55)44-39-37(38(43)57)47-48-40(46-39)52-14-3-4-33(25-52)53-21-20-49(2)42(53)59/h5-8,22-23,28-29,33,55H,3-4,9-21,24-26H2,1-2H3,(H2,43,57)(H,44,46,48)(H,45,56,58)
InChIKeyVRYBMTABXJCJSK-UHFFFAOYSA-N
MW808.99 g/mol
LogP3.39
Rot. Bonds11

About 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 174228133) has the molecular formula C42H56N12O5 and a molecular weight of 808.99 g/mol. Its IUPAC name is 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
PubChem CID174228133
Molecular FormulaC42H56N12O5
Molecular Weight808.99 g/mol
Exact Mass808.45
IUPAC Name5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(N2CCC(CN3CCC(c4ccc(Nc5nc(N6CCCC(N7CCN(C)C7=O)C6)nnc5C(N)=O)cc4CO)CC3)CC2)ccc1N1CCC(=O)NC1=O
InChIInChI=1S/C42H56N12O5/c1-27-22-32(6-8-35(27)54-19-13-36(56)45-41(54)58)51-17-9-28(10-18-51)24-50-15-11-29(12-16-50)34-7-5-31(23-30(34)26-55)44-39-37(38(43)57)47-48-40(46-39)52-14-3-4-33(25-52)53-21-20-49(2)42(53)59/h5-8,22-23,28-29,33,55H,3-4,9-21,24-26H2,1-2H3,(H2,43,57)(H,44,46,48)(H,45,56,58)
InChIKeyVRYBMTABXJCJSK-UHFFFAOYSA-N
XLogP3.39
TPSA196.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 174228133) is 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is Cc1cc(N2CCC(CN3CCC(c4ccc(Nc5nc(N6CCCC(N7CCN(C)C7=O)C6)nnc5C(N)=O)cc4CO)CC3)CC2)ccc1N1CCC(=O)NC1=O.
What is the InChIKey of 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
The InChIKey is VRYBMTABXJCJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N12O5/c1-27-22-32(6-8-35(27)54-19-13-36(56)45-41(54)58)51-17-9-28(10-18-51)24-50-15-11-29(12-16-50)34-7-5-31(23-30(34)26-55)44-39-37(38(43)57)47-48-40(46-39)52-14-3-4-33(25-52)53-21-20-49(2)42(53)59/h5-8,22-23,28-29,33,55H,3-4,9-21,24-26H2,1-2H3,(H2,43,57)(H,44,46,48)(H,45,56,58).
What are the key properties of 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide?
5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 808.99 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-(hydroxymethyl)anilino]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 174228133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).