methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C21H27ClN4O4 — CID 25132098

IUPACmethyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOC(=O)N1CCn2c(-c3ccc(Cl)cc3)nc(C(=O)N[C@H](CO)C(C)(C)C)c2C1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)16(12-27)23-19(28)17-15-11-25(20(29)30-4)9-10-26(15)18(24-17)13-5-7-14(22)8-6-13/h5-8,16,27H,9-12H2,1-4H3,(H,23,28)/t16-/m1/s1
InChIKeySOJAHMRURQKKNV-MRXNPFEDSA-N
MW434.92 g/mol
LogP2.92
Rot. Bonds4

About methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 25132098) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID25132098
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Namemethyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCOC(=O)N1CCn2c(-c3ccc(Cl)cc3)nc(C(=O)N[C@H](CO)C(C)(C)C)c2C1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)16(12-27)23-19(28)17-15-11-25(20(29)30-4)9-10-26(15)18(24-17)13-5-7-14(22)8-6-13/h5-8,16,27H,9-12H2,1-4H3,(H,23,28)/t16-/m1/s1
InChIKeySOJAHMRURQKKNV-MRXNPFEDSA-N
XLogP2.92
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 25132098) is methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is COC(=O)N1CCn2c(-c3ccc(Cl)cc3)nc(C(=O)N[C@H](CO)C(C)(C)C)c2C1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is SOJAHMRURQKKNV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-21(2,3)16(12-27)23-19(28)17-15-11-25(20(29)30-4)9-10-26(15)18(24-17)13-5-7-14(22)8-6-13/h5-8,16,27H,9-12H2,1-4H3,(H,23,28)/t16-/m1/s1.
What are the key properties of methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 25132098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).