tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate

C40H57N7O4 — CID 118424511

IUPACtert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C40H57N7O4/c1-11-46(32-19-27(4)47(28(5)20-32)39(50)51-40(7,8)9)35-22-31(30-12-13-36(41-23-30)45-16-14-44(10)15-17-45)21-33(29(35)6)37(48)42-24-34-25(2)18-26(3)43-38(34)49/h12-13,18,21-23,27-28,32H,11,14-17,19-20,24H2,1-10H3,(H,42,48)(H,43,49)/t27-,28-/m1/s1
InChIKeyGHTZMXQPZYAANJ-VSGBNLITSA-N
MW699.94 g/mol
LogP6.05
Rot. Bonds8

About tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate

tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 118424511) has the molecular formula C40H57N7O4 and a molecular weight of 699.94 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID118424511
Molecular FormulaC40H57N7O4
Molecular Weight699.94 g/mol
Exact Mass699.45
IUPAC Nametert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
SMILESCCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C40H57N7O4/c1-11-46(32-19-27(4)47(28(5)20-32)39(50)51-40(7,8)9)35-22-31(30-12-13-36(41-23-30)45-16-14-44(10)15-17-45)21-33(29(35)6)37(48)42-24-34-25(2)18-26(3)43-38(34)49/h12-13,18,21-23,27-28,32H,11,14-17,19-20,24H2,1-10H3,(H,42,48)(H,43,49)/t27-,28-/m1/s1
InChIKeyGHTZMXQPZYAANJ-VSGBNLITSA-N
XLogP6.05
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 123706284
tert-butyl (2R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 155215802
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]benzamide
CID 90143771
(2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-5-(6-methoxy-3-pyridinyl)-2-methylanilino]-2,6-dimethylpiperidine-1-carboxylic acid
CID 90102136
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]benzamide
CID 156626813
tert-butyl (2R,6R)-4-[N-ethyl-5-fluoro-2-methyl-3-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]anilino]-2,6-dimethylpiperidine-1-carboxylate
CID 118424502
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 70872436
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118255925
3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 154623766
tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate
CID 86684892
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118256009
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(3-oxomorpholin-4-yl)methyl]-3-pyridinyl]benzamide
CID 139513509

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate (CID 118424511) is tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate is CCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is GHTZMXQPZYAANJ-VSGBNLITSA-N. The full InChI is InChI=1S/C40H57N7O4/c1-11-46(32-19-27(4)47(28(5)20-32)39(50)51-40(7,8)9)35-22-31(30-12-13-36(41-23-30)45-16-14-44(10)15-17-45)21-33(29(35)6)37(48)42-24-34-25(2)18-26(3)43-38(34)49/h12-13,18,21-23,27-28,32H,11,14-17,19-20,24H2,1-10H3,(H,42,48)(H,43,49)/t27-,28-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate?
tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 699.94 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]anilino]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 118424511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).