tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate

C29H42N2O6 — CID 140943058

IUPACtert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C(=O)OC
InChIInChI=1S/C29H42N2O6/c1-7-21-23(31(8-2)20-11-15-35-16-12-20)18-25-22(26(21)27(32)34-6)17-24(36-25)19-9-13-30(14-10-19)28(33)37-29(3,4)5/h17-20H,7-16H2,1-6H3
InChIKeyPPAIGBMGDLOWDL-UHFFFAOYSA-N
MW514.66 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate (PubChem CID 140943058) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate
PubChem CID140943058
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Nametert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate
SMILESCCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C(=O)OC
InChIInChI=1S/C29H42N2O6/c1-7-21-23(31(8-2)20-11-15-35-16-12-20)18-25-22(26(21)27(32)34-6)17-24(36-25)19-9-13-30(14-10-19)28(33)37-29(3,4)5/h17-20H,7-16H2,1-6H3
InChIKeyPPAIGBMGDLOWDL-UHFFFAOYSA-N
XLogP5.90
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxylic acid
CID 135332288
2-cyclopropyl-6-[cyclopropylmethyl(oxan-4-yl)amino]-5-ethyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide
CID 135332309
tert-butyl 4-[(2-chloroacetyl)-(oxan-4-yl)amino]piperidine-1-carboxylate
CID 146098352
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
3-[[[6-[ethyl(oxan-4-yl)amino]-5-methyl-2-(1-methylpiperidin-4-yl)-1-benzofuran-4-yl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 155083954
tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate
CID 163618321
5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[[4-methoxy-6-methyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-2-(morpholin-4-ylmethyl)-1-benzofuran-4-carboxamide
CID 176527652
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
3-[[1-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-yl]ethenylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 146223186
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;hydrochloride
CID 159188054
2-[(dimethylamino)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide
CID 161182082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate (CID 140943058) is tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate is CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2c1C(=O)OC.
What is the InChIKey of tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate?
The InChIKey is PPAIGBMGDLOWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-7-21-23(31(8-2)20-11-15-35-16-12-20)18-25-22(26(21)27(32)34-6)17-24(36-25)19-9-13-30(14-10-19)28(33)37-29(3,4)5/h17-20H,7-16H2,1-6H3.
What are the key properties of tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate has a molecular weight of 514.66 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethyl-6-[ethyl(oxan-4-yl)amino]-4-methoxycarbonyl-1-benzofuran-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140943058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).