7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate

C31H37N3O7 — CID 163257028

IUPAC7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate
SMILESCCOC(=O)c1c2n(c(=O)n1-c1ccc(OC3CC3)cc1)CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H37N3O7/c1-5-39-28(35)27-26-18-32(30(37)41-31(2,3)4)23(20-38-19-21-9-7-6-8-10-21)17-33(26)29(36)34(27)22-11-13-24(14-12-22)40-25-15-16-25/h6-14,23,25H,5,15-20H2,1-4H3
InChIKeyQFQRTZRNMUBXLF-UHFFFAOYSA-N
MW563.65 g/mol
LogP4.69
Rot. Bonds9

About 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate

7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate (PubChem CID 163257028) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate
PubChem CID163257028
Molecular FormulaC31H37N3O7
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Name7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate
SMILESCCOC(=O)c1c2n(c(=O)n1-c1ccc(OC3CC3)cc1)CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H37N3O7/c1-5-39-28(35)27-26-18-32(30(37)41-31(2,3)4)23(20-38-19-21-9-7-6-8-10-21)17-33(26)29(36)34(27)22-11-13-24(14-12-22)40-25-15-16-25/h6-14,23,25H,5,15-20H2,1-4H3
InChIKeyQFQRTZRNMUBXLF-UHFFFAOYSA-N
XLogP4.69
TPSA101.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate with MolForge

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Related Compounds

2-(4-cyclopropyloxyphenyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 163257016
7-O-tert-butyl 1-O-ethyl 6-methyl-2-[4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate
CID 163257007
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
CID 66962068
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate (CID 163257028) is 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate is CCOC(=O)c1c2n(c(=O)n1-c1ccc(OC3CC3)cc1)CC(COCc1ccccc1)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate?
The InChIKey is QFQRTZRNMUBXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-5-39-28(35)27-26-18-32(30(37)41-31(2,3)4)23(20-38-19-21-9-7-6-8-10-21)17-33(26)29(36)34(27)22-11-13-24(14-12-22)40-25-15-16-25/h6-14,23,25H,5,15-20H2,1-4H3.
What are the key properties of 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate?
7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate has a molecular weight of 563.65 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate is sourced from PubChem (CID 163257028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).