butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate

C33H48N6O3 — CID 168888223

IUPACbutane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC=C(/N=c1\c(C)cc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)cn1C(C)=O)c1cc(C)c2nc(C)cn2c1.CCCC
InChIInChI=1S/C29H38N6O3.C4H10/c1-18-12-24(16-33-14-20(3)30-26(18)33)22(5)31-27-19(2)13-25(17-35(27)23(6)36)32-10-11-34(21(4)15-32)28(37)38-29(7,8)9;1-3-4-2/h12-14,16-17,21H,5,10-11,15H2,1-4,6-9H3;3-4H2,1-2H3/b31-27+;
InChIKeyGBUSAVGTPCDJSG-OVXWMHFQSA-N
MW576.79 g/mol
LogP6.54
Rot. Bonds4

About butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate

butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 168888223) has the molecular formula C33H48N6O3 and a molecular weight of 576.79 g/mol. Its IUPAC name is butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebutane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID168888223
Molecular FormulaC33H48N6O3
Molecular Weight576.79 g/mol
Exact Mass576.38
IUPAC Namebutane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC=C(/N=c1\c(C)cc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)cn1C(C)=O)c1cc(C)c2nc(C)cn2c1.CCCC
InChIInChI=1S/C29H38N6O3.C4H10/c1-18-12-24(16-33-14-20(3)30-26(18)33)22(5)31-27-19(2)13-25(17-35(27)23(6)36)32-10-11-34(21(4)15-32)28(37)38-29(7,8)9;1-3-4-2/h12-14,16-17,21H,5,10-11,15H2,1-4,6-9H3;3-4H2,1-2H3/b31-27+;
InChIKeyGBUSAVGTPCDJSG-OVXWMHFQSA-N
XLogP6.54
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[[1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methylprop-1-enyl]amino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 168888282
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
2,8-dimethylimidazo[1,2-a]pyridine-6-carboxylic acid
CID 83967374
tert-butyl (2R)-2-methyl-4-(2-oxo-1H-pyridin-4-yl)piperazine-1-carboxylate
CID 69105535
tert-butyl 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2-methylpiperazine-1-carboxylate;ethane
CID 172601470
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2R)-4-(6-methoxypyrazin-2-yl)-2-methylpiperazine-1-carboxylate
CID 70278173
tert-butyl 2-methyl-4-[4-nitroso-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 89484180

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 168888223) is butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate is C=C(/N=c1\c(C)cc(N2CCN(C(=O)OC(C)(C)C)C(C)C2)cn1C(C)=O)c1cc(C)c2nc(C)cn2c1.CCCC.
What is the InChIKey of butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GBUSAVGTPCDJSG-OVXWMHFQSA-N. The full InChI is InChI=1S/C29H38N6O3.C4H10/c1-18-12-24(16-33-14-20(3)30-26(18)33)22(5)31-27-19(2)13-25(17-35(27)23(6)36)32-10-11-34(21(4)15-32)28(37)38-29(7,8)9;1-3-4-2/h12-14,16-17,21H,5,10-11,15H2,1-4,6-9H3;3-4H2,1-2H3/b31-27+;.
What are the key properties of butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 576.79 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 4-[1-acetyl-6-[1-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)ethenylimino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168888223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).