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

C27H37N5O5 — CID 163257007

IUPAC7-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
SMILESCCOC(=O)c1c2n(c(=O)n1-c1ccc(N3CC4(CN(C)C4)C3)cc1)CC(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H37N5O5/c1-7-36-23(33)22-21-13-30(25(35)37-26(3,4)5)18(2)12-31(21)24(34)32(22)20-10-8-19(9-11-20)29-16-27(17-29)14-28(6)15-27/h8-11,18H,7,12-17H2,1-6H3
InChIKeyUGCNMNAQNGTFDR-UHFFFAOYSA-N
MW511.62 g/mol
LogP2.71
Rot. Bonds4

About 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

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 (PubChem CID 163257007) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID163257007
Molecular FormulaC27H37N5O5
Molecular Weight511.62 g/mol
Exact Mass511.28
IUPAC Name7-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
SMILESCCOC(=O)c1c2n(c(=O)n1-c1ccc(N3CC4(CN(C)C4)C3)cc1)CC(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H37N5O5/c1-7-36-23(33)22-21-13-30(25(35)37-26(3,4)5)18(2)12-31(21)24(34)32(22)20-10-8-19(9-11-20)29-16-27(17-29)14-28(6)15-27/h8-11,18H,7,12-17H2,1-6H3
InChIKeyUGCNMNAQNGTFDR-UHFFFAOYSA-N
XLogP2.71
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c2n(c(=O)n1-c1ccc(N3CC4(CN(C)C4)C3)cc1)CC(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is UGCNMNAQNGTFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-7-36-23(33)22-21-13-30(25(35)37-26(3,4)5)18(2)12-31(21)24(34)32(22)20-10-8-19(9-11-20)29-16-27(17-29)14-28(6)15-27/h8-11,18H,7,12-17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 511.62 g/mol, XLogP of 2.71, 4 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 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 is sourced from PubChem (CID 163257007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).