tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C30H34N6O6 — CID 91507272

IUPACtert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOc1cc2cn(-c3cccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(O)c2cc1OC
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/h6-10,15-18,38H,11-14H2,1-5H3,(H,33,37)
InChIKeyDQSUJVSWPXKWIO-UHFFFAOYSA-N
MW574.64 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 91507272) has the molecular formula C30H34N6O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID91507272
Molecular FormulaC30H34N6O6
Molecular Weight574.64 g/mol
Exact Mass574.25
IUPAC Nametert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCOc1cc2cn(-c3cccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(O)c2cc1OC
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/h6-10,15-18,38H,11-14H2,1-5H3,(H,33,37)
InChIKeyDQSUJVSWPXKWIO-UHFFFAOYSA-N
XLogP4.45
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 162085304
tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 59569385
tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
tert-butyl 4-[3-[[6-[6-[2-(dimethylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 59569343
6-(6,7-dimethoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 25174567
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830372
4-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 157396916
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 58282611
tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
CID 143666047
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 162231885
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
6-[(2-methoxyphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 25176017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 91507272) is tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is COc1cc2cn(-c3cccc(C(=O)Nc4cnccc4N4CCN(C(=O)OC(C)(C)C)CC4)n3)c(O)c2cc1OC.
What is the InChIKey of tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DQSUJVSWPXKWIO-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/h6-10,15-18,38H,11-14H2,1-5H3,(H,33,37).
What are the key properties of tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 91507272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).