tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione

C34H47N9O6 — CID 160806360

IUPACtert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(Cc2ccc(N3CCNCC3)nc2)C(=O)N1
InChIInChI=1S/C19H27N5O4.C15H20N4O2/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)15-6-4-13(12-20-15)21-14-5-7-16(25)22-17(14)26;20-14-4-2-12(15(21)18-14)9-11-1-3-13(17-10-11)19-7-5-16-6-8-19/h4,6,12,14,21H,5,7-11H2,1-3H3,(H,22,25,26);1,3,10,12,16H,2,4-9H2,(H,18,20,21)
InChIKeySDSVUJAHUXHLEB-UHFFFAOYSA-N
MW677.81 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione

tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione (PubChem CID 160806360) has the molecular formula C34H47N9O6 and a molecular weight of 677.81 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione
PubChem CID160806360
Molecular FormulaC34H47N9O6
Molecular Weight677.81 g/mol
Exact Mass677.36
IUPAC Nametert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(Cc2ccc(N3CCNCC3)nc2)C(=O)N1
InChIInChI=1S/C19H27N5O4.C15H20N4O2/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)15-6-4-13(12-20-15)21-14-5-7-16(25)22-17(14)26;20-14-4-2-12(15(21)18-14)9-11-1-3-13(17-10-11)19-7-5-16-6-8-19/h4,6,12,14,21H,5,7-11H2,1-3H3,(H,22,25,26);1,3,10,12,16H,2,4-9H2,(H,18,20,21)
InChIKeySDSVUJAHUXHLEB-UHFFFAOYSA-N
XLogP1.44
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione with MolForge

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Related Compounds

NX-5948
CID 156464216
N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2',3-dimethyl-[2,4'-bipyridin]-5-yl)acetamide
CID 46927217
US10251893, Cpd 166
CID 58447954
1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 66836906
US10251893, Cpd 187
CID 58447666
US10251893, Cpd 174
CID 58447718
Tert-butyl 4-(6-(2-(4-(2-methylpyridin-4-yl)phenyl)acetamido)pyridin-3-yl)piperazine-1-carboxylate
CID 58447838
US10251893, Cpd 160
CID 46927294
US10251893, Cpd 169
CID 58447693
US10251893, Cpd 119
CID 58447738
US10251893, Cpd 164
CID 58447744
US10251893, Cpd 186
CID 58447804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione?
The IUPAC name of tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione (CID 160806360) is tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione.
What is the SMILES notation for tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione?
The canonical SMILES for tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione is CC(C)(C)OC(=O)N1CCN(c2ccc(NC3CCC(=O)NC3=O)cn2)CC1.O=C1CCC(Cc2ccc(N3CCNCC3)nc2)C(=O)N1.
What is the InChIKey of tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione?
The InChIKey is SDSVUJAHUXHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4.C15H20N4O2/c1-19(2,3)28-18(27)24-10-8-23(9-11-24)15-6-4-13(12-20-15)21-14-5-7-16(25)22-17(14)26;20-14-4-2-12(15(21)18-14)9-11-1-3-13(17-10-11)19-7-5-16-6-8-19/h4,6,12,14,21H,5,7-11H2,1-3H3,(H,22,25,26);1,3,10,12,16H,2,4-9H2,(H,18,20,21).
What are the key properties of tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione?
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione has a molecular weight of 677.81 g/mol, XLogP of 1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate;3-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 160806360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).