N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate

C72H91N15O11 — CID 157203419

IUPACN,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate
SMILESCCN(CC)CC.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)C(=O)N(C2CCNCC2)C4=O)c(C)c1.[H]/N=C(\C)N1CCC(N2C(=O)c3cc4nc(-c5c(NC[C@@H](O)COc6ccc(C)cc6C)cc[nH]c5=O)[nH]c4cc3C2=O)CC1.[H]/N=C(\C)OCC
InChIInChI=1S/C32H35N7O5.C30H32N6O5.C6H15N.C4H9NO/c1-17-4-5-27(18(2)12-17)44-16-21(40)15-35-24-6-9-34-30(41)28(24)29-36-25-13-22-23(14-26(25)37-29)32(43)39(31(22)42)20-7-10-38(11-8-20)19(3)33;1-16-3-4-25(17(2)11-16)41-15-19(37)14-33-22-7-10-32-28(38)26(22)27-34-23-12-20-21(13-24(23)35-27)30(40)36(29(20)39)18-5-8-31-9-6-18;1-4-7(5-2)6-3;1-3-6-4(2)5/h4-6,9,12-14,20-21,33,40H,7-8,10-11,15-16H2,1-3H3,(H,36,37)(H2,34,35,41);3-4,7,10-13,18-19,31,37H,5-6,8-9,14-15H2,1-2H3,(H,34,35)(H2,32,33,38);4-6H2,1-3H3;5H,3H2,1-2H3/b33-19+;;;5-4+/t21-;19-;;/m11../s1
InChIKeyARBJBNUWFUTSRO-LYAOVNFBSA-N
MW1342.61 g/mol
LogP8.55
Rot. Bonds20

About N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate

N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate (PubChem CID 157203419) has the molecular formula C72H91N15O11 and a molecular weight of 1342.61 g/mol. Its IUPAC name is N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate.

Molecular Properties

Compound NameN,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate
PubChem CID157203419
Molecular FormulaC72H91N15O11
Molecular Weight1342.61 g/mol
Exact Mass1341.70
IUPAC NameN,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate
SMILESCCN(CC)CC.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)C(=O)N(C2CCNCC2)C4=O)c(C)c1.[H]/N=C(\C)N1CCC(N2C(=O)c3cc4nc(-c5c(NC[C@@H](O)COc6ccc(C)cc6C)cc[nH]c5=O)[nH]c4cc3C2=O)CC1.[H]/N=C(\C)OCC
InChIInChI=1S/C32H35N7O5.C30H32N6O5.C6H15N.C4H9NO/c1-17-4-5-27(18(2)12-17)44-16-21(40)15-35-24-6-9-34-30(41)28(24)29-36-25-13-22-23(14-26(25)37-29)32(43)39(31(22)42)20-7-10-38(11-8-20)19(3)33;1-16-3-4-25(17(2)11-16)41-15-19(37)14-33-22-7-10-32-28(38)26(22)27-34-23-12-20-21(13-24(23)35-27)30(40)36(29(20)39)18-5-8-31-9-6-18;1-4-7(5-2)6-3;1-3-6-4(2)5/h4-6,9,12-14,20-21,33,40H,7-8,10-11,15-16H2,1-3H3,(H,36,37)(H2,34,35,41);3-4,7,10-13,18-19,31,37H,5-6,8-9,14-15H2,1-2H3,(H,34,35)(H2,32,33,38);4-6H2,1-3H3;5H,3H2,1-2H3/b33-19+;;;5-4+/t21-;19-;;/m11../s1
InChIKeyARBJBNUWFUTSRO-LYAOVNFBSA-N
XLogP8.55
TPSA356.26 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.61
LogP ≤ 58.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate with MolForge

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Related Compounds

N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-4,7-bis[(4-benzyloxyphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
CID 16130392
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-1-(naphthalen-1-ylmethyl)benzimidazole-5-carboxamide
CID 44590525
2-[4-[[3-(2,4-Dimethylphenoxy)-2-methylpropyl]amino]-2-oxopiperidin-3-yl]-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
CID 146157004
(2E)-2-[4-{[(2R)-3-(2,4-Dimethylphenoxy)-2-hydroxypropyl]amino}-2-oxopyridin-3(2H)-ylidene]-6-{1-[2-(methanesulfonyl)ethyl]piperidin-4-yl}-2,3,6,7-tetrahydroimidazo[4,5-f]isoindol-5(1H)-one
CID 135620639
2-(4-[(R)-3-(2,4-dimethyl-phenoxy)-2-hydroxy-propylamino]-2-oxo-1,2-dihydro-pyridin-3-yl)-6-piperidin-4-yl-6,7-dihydro-3H-1,3,6-triaza-s-indacen-5-one
CID 136200223
tert-butyl 4-[2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-5,7-dioxo-3H-pyrrolo[3,4-f]benzimidazol-6-yl]piperidine-1-carboxylate
CID 136405715
2-[4-[[2-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]propyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
CID 136200195
2-[4-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
CID 136200199
2-[4-[[3-(5-fluoro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
CID 136200201
2-[4-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
CID 136200224
2-[4-[[3-(2,6-difluoro-3-methylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
CID 136200228
2-[4-[[(2R)-2-hydroxy-3-[(2,3,3-trifluoro-2H-1,4-benzodioxin-5-yl)oxy]propyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
CID 136200243

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate?
The IUPAC name of N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate (CID 157203419) is N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate.
What is the SMILES notation for N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate?
The canonical SMILES for N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate is CCN(CC)CC.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)C(=O)N(C2CCNCC2)C4=O)c(C)c1.[H]/N=C(\C)N1CCC(N2C(=O)c3cc4nc(-c5c(NC[C@@H](O)COc6ccc(C)cc6C)cc[nH]c5=O)[nH]c4cc3C2=O)CC1.[H]/N=C(\C)OCC.
What is the InChIKey of N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate?
The InChIKey is ARBJBNUWFUTSRO-LYAOVNFBSA-N. The full InChI is InChI=1S/C32H35N7O5.C30H32N6O5.C6H15N.C4H9NO/c1-17-4-5-27(18(2)12-17)44-16-21(40)15-35-24-6-9-34-30(41)28(24)29-36-25-13-22-23(14-26(25)37-29)32(43)39(31(22)42)20-7-10-38(11-8-20)19(3)33;1-16-3-4-25(17(2)11-16)41-15-19(37)14-33-22-7-10-32-28(38)26(22)27-34-23-12-20-21(13-24(23)35-27)30(40)36(29(20)39)18-5-8-31-9-6-18;1-4-7(5-2)6-3;1-3-6-4(2)5/h4-6,9,12-14,20-21,33,40H,7-8,10-11,15-16H2,1-3H3,(H,36,37)(H2,34,35,41);3-4,7,10-13,18-19,31,37H,5-6,8-9,14-15H2,1-2H3,(H,34,35)(H2,32,33,38);4-6H2,1-3H3;5H,3H2,1-2H3/b33-19+;;;5-4+/t21-;19-;;/m11../s1.
What are the key properties of N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate?
N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate has a molecular weight of 1342.61 g/mol, XLogP of 8.55, 20 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethanimidoylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethyl ethanimidate is sourced from PubChem (CID 157203419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).