tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide

C29H44N8O4 — CID 175868056

IUPACtert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1.CNC(=O)c1ccc(N2CCNCC2)c(C)n1
InChIInChI=1S/C17H26N4O3.C12H18N4O/c1-12-14(7-6-13(19-12)15(22)18-5)20-8-10-21(11-9-20)16(23)24-17(2,3)4;1-9-11(16-7-5-14-6-8-16)4-3-10(15-9)12(17)13-2/h6-7H,8-11H2,1-5H3,(H,18,22);3-4,14H,5-8H2,1-2H3,(H,13,17)
InChIKeyAQGKOORAMSBAPO-UHFFFAOYSA-N
MW568.72 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide

tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 175868056) has the molecular formula C29H44N8O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
PubChem CID175868056
Molecular FormulaC29H44N8O4
Molecular Weight568.72 g/mol
Exact Mass568.35
IUPAC Nametert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1.CNC(=O)c1ccc(N2CCNCC2)c(C)n1
InChIInChI=1S/C17H26N4O3.C12H18N4O/c1-12-14(7-6-13(19-12)15(22)18-5)20-8-10-21(11-9-20)16(23)24-17(2,3)4;1-9-11(16-7-5-14-6-8-16)4-3-10(15-9)12(17)13-2/h6-7H,8-11H2,1-5H3,(H,18,22);3-4,14H,5-8H2,1-2H3,(H,13,17)
InChIKeyAQGKOORAMSBAPO-UHFFFAOYSA-N
XLogP1.97
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?
The IUPAC name of tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 175868056) is tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?
The canonical SMILES for tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1.CNC(=O)c1ccc(N2CCNCC2)c(C)n1.
What is the InChIKey of tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?
The InChIKey is AQGKOORAMSBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.C12H18N4O/c1-12-14(7-6-13(19-12)15(22)18-5)20-8-10-21(11-9-20)16(23)24-17(2,3)4;1-9-11(16-7-5-14-6-8-16)4-3-10(15-9)12(17)13-2/h6-7H,8-11H2,1-5H3,(H,18,22);3-4,14H,5-8H2,1-2H3,(H,13,17).
What are the key properties of tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide?
tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 175868056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).