2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride

C20H29Cl2N3O4 — CID 173240060

IUPAC2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CNc2cccnc2)[nH]c(C(=O)OC(C)(C)C)c1CC.Cl.Cl
InChIInChI=1S/C20H27N3O4.2ClH/c1-6-14-16(18(24)26-7-2)15(12-22-13-9-8-10-21-11-13)23-17(14)19(25)27-20(3,4)5;;/h8-11,22-23H,6-7,12H2,1-5H3;2*1H
InChIKeyZNEHSPRNLMNXKG-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.56
Rot. Bonds7

About 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride (PubChem CID 173240060) has the molecular formula C20H29Cl2N3O4 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride
PubChem CID173240060
Molecular FormulaC20H29Cl2N3O4
Molecular Weight446.38 g/mol
Exact Mass445.15
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride
SMILESCCOC(=O)c1c(CNc2cccnc2)[nH]c(C(=O)OC(C)(C)C)c1CC.Cl.Cl
InChIInChI=1S/C20H27N3O4.2ClH/c1-6-14-16(18(24)26-7-2)15(12-22-13-9-8-10-21-11-13)23-17(14)19(25)27-20(3,4)5;;/h8-11,22-23H,6-7,12H2,1-5H3;2*1H
InChIKeyZNEHSPRNLMNXKG-UHFFFAOYSA-N
XLogP4.56
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10180050
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10222194
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(3-hydroxy-4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925558
2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171928980
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925704
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
CID 173240112
2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
CID 142237751
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)methylamino]methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
CID 173239719
ethyl 4-ethyl-5-(ethylcarbamoyl)-2-[(4-methoxyanilino)methyl]-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 10117086
ethyl 3-(pyridin-3-ylamino)propanoate;hydrochloride
CID 172819614
tert-butyl 3-ethyl-4-(1H-imidazol-2-ylmethylcarbamoyl)-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171925488
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride (CID 173240060) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride is CCOC(=O)c1c(CNc2cccnc2)[nH]c(C(=O)OC(C)(C)C)c1CC.Cl.Cl.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride?
The InChIKey is ZNEHSPRNLMNXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.2ClH/c1-6-14-16(18(24)26-7-2)15(12-22-13-9-8-10-21-11-13)23-17(14)19(25)27-20(3,4)5;;/h8-11,22-23H,6-7,12H2,1-5H3;2*1H.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride?
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride has a molecular weight of 446.38 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride is sourced from PubChem (CID 173240060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).