tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C34H44N8O5 — CID 59569449

IUPACtert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)n2)CC1
InChIInChI=1S/C34H44N8O5/c1-33(2,3)46-31(44)41-19-15-39(16-20-41)28-13-14-35-23-27(28)38-30(43)26-11-7-9-24(36-26)25-10-8-12-29(37-25)40-17-21-42(22-18-40)32(45)47-34(4,5)6/h7-14,23H,15-22H2,1-6H3,(H,38,43)
InChIKeyNYEGGOGVRPYRSD-UHFFFAOYSA-N
MW644.78 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59569449) has the molecular formula C34H44N8O5 and a molecular weight of 644.78 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID59569449
Molecular FormulaC34H44N8O5
Molecular Weight644.78 g/mol
Exact Mass644.34
IUPAC Nametert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)n2)CC1
InChIInChI=1S/C34H44N8O5/c1-33(2,3)46-31(44)41-19-15-39(16-20-41)28-13-14-35-23-27(28)38-30(43)26-11-7-9-24(36-26)25-10-8-12-29(37-25)40-17-21-42(22-18-40)32(45)47-34(4,5)6/h7-14,23H,15-22H2,1-6H3,(H,38,43)
InChIKeyNYEGGOGVRPYRSD-UHFFFAOYSA-N
XLogP4.91
TPSA133.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.78
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59569449) is tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NYEGGOGVRPYRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O5/c1-33(2,3)46-31(44)41-19-15-39(16-20-41)28-13-14-35-23-27(28)38-30(43)26-11-7-9-24(36-26)25-10-8-12-29(37-25)40-17-21-42(22-18-40)32(45)47-34(4,5)6/h7-14,23H,15-22H2,1-6H3,(H,38,43).
What are the key properties of tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 644.78 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59569449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).