ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate

C40H45N9O7 — CID 160769835

IUPACethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate
SMILESCCCNC(=O)c1cn2ccnc(Nc3cc(NC(=O)OCC)ccc3C)c2c1C.CCOC(=O)c1cn2ccnc(Nc3cc([N+](=O)[O-])ccc3C)c2c1C
InChIInChI=1S/C22H27N5O3.C18H18N4O4/c1-5-9-24-21(28)17-13-27-11-10-23-20(19(27)15(17)4)26-18-12-16(8-7-14(18)3)25-22(29)30-6-2;1-4-26-18(23)14-10-21-8-7-19-17(16(21)12(14)3)20-15-9-13(22(24)25)6-5-11(15)2/h7-8,10-13H,5-6,9H2,1-4H3,(H,23,26)(H,24,28)(H,25,29);5-10H,4H2,1-3H3,(H,19,20)
InChIKeyRZDYNYNUVQGBHT-UHFFFAOYSA-N
MW763.86 g/mol
LogP8.18
Rot. Bonds12

About ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate

ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate (PubChem CID 160769835) has the molecular formula C40H45N9O7 and a molecular weight of 763.86 g/mol. Its IUPAC name is ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate
PubChem CID160769835
Molecular FormulaC40H45N9O7
Molecular Weight763.86 g/mol
Exact Mass763.34
IUPAC Nameethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate
SMILESCCCNC(=O)c1cn2ccnc(Nc3cc(NC(=O)OCC)ccc3C)c2c1C.CCOC(=O)c1cn2ccnc(Nc3cc([N+](=O)[O-])ccc3C)c2c1C
InChIInChI=1S/C22H27N5O3.C18H18N4O4/c1-5-9-24-21(28)17-13-27-11-10-23-20(19(27)15(17)4)26-18-12-16(8-7-14(18)3)25-22(29)30-6-2;1-4-26-18(23)14-10-21-8-7-19-17(16(21)12(14)3)20-15-9-13(22(24)25)6-5-11(15)2/h7-8,10-13H,5-6,9H2,1-4H3,(H,23,26)(H,24,28)(H,25,29);5-10H,4H2,1-3H3,(H,19,20)
InChIKeyRZDYNYNUVQGBHT-UHFFFAOYSA-N
XLogP8.18
TPSA195.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.86
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate?
The IUPAC name of ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate (CID 160769835) is ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate?
The canonical SMILES for ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate is CCCNC(=O)c1cn2ccnc(Nc3cc(NC(=O)OCC)ccc3C)c2c1C.CCOC(=O)c1cn2ccnc(Nc3cc([N+](=O)[O-])ccc3C)c2c1C.
What is the InChIKey of ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate?
The InChIKey is RZDYNYNUVQGBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.C18H18N4O4/c1-5-9-24-21(28)17-13-27-11-10-23-20(19(27)15(17)4)26-18-12-16(8-7-14(18)3)25-22(29)30-6-2;1-4-26-18(23)14-10-21-8-7-19-17(16(21)12(14)3)20-15-9-13(22(24)25)6-5-11(15)2/h7-8,10-13H,5-6,9H2,1-4H3,(H,23,26)(H,24,28)(H,25,29);5-10H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate?
ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate has a molecular weight of 763.86 g/mol, XLogP of 8.18, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-1-(2-methyl-5-nitroanilino)pyrrolo[1,2-a]pyrazine-7-carboxylate;ethyl N-[4-methyl-3-[[8-methyl-7-(propylcarbamoyl)pyrrolo[1,2-a]pyrazin-1-yl]amino]phenyl]carbamate is sourced from PubChem (CID 160769835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).