tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C30H34N6O6 — CID 59569503

IUPACtert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)N(c1cccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2
InChIInChI=1S/C30H34N6O6/c1-30(2,3)42-29(39)35-13-11-34(12-14-35)23-9-10-31-17-22(23)33-27(37)21-7-6-8-26(32-21)36-18-19-15-24(40-4)25(41-5)16-20(19)28(36)38/h6-10,15-17H,11-14,18H2,1-5H3,(H,33,37)
InChIKeySWTAGODTVXDBHO-UHFFFAOYSA-N
MW574.64 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59569503) has the molecular formula C30H34N6O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID59569503
Molecular FormulaC30H34N6O6
Molecular Weight574.64 g/mol
Exact Mass574.25
IUPAC Nametert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC)C(=O)N(c1cccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2
InChIInChI=1S/C30H34N6O6/c1-30(2,3)42-29(39)35-13-11-34(12-14-35)23-9-10-31-17-22(23)33-27(37)21-7-6-8-26(32-21)36-18-19-15-24(40-4)25(41-5)16-20(19)28(36)38/h6-10,15-17H,11-14,18H2,1-5H3,(H,33,37)
InChIKeySWTAGODTVXDBHO-UHFFFAOYSA-N
XLogP3.96
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate 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-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59569503) is tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is COc1cc2c(cc1OC)C(=O)N(c1cccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n1)C2.
What is the InChIKey of tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SWTAGODTVXDBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O6/c1-30(2,3)42-29(39)35-13-11-34(12-14-35)23-9-10-31-17-22(23)33-27(37)21-7-6-8-26(32-21)36-18-19-15-24(40-4)25(41-5)16-20(19)28(36)38/h6-10,15-17H,11-14,18H2,1-5H3,(H,33,37).
What are the key properties of tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59569503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).