[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C22H31N5O3 — CID 24765798

IUPAC[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)C(=O)Nc1n[nH]c2c1CN(C(=O)O[C@H](CN(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C22H31N5O3/c1-14(2)20(28)23-19-16-12-27(22(3,4)18(16)24-25-19)21(29)30-17(13-26(5)6)15-10-8-7-9-11-15/h7-11,14,17H,12-13H2,1-6H3,(H2,23,24,25,28)/t17-/m1/s1
InChIKeyMYHCBONZMXIKCV-QGZVFWFLSA-N
MW413.52 g/mol
LogP3.49
Rot. Bonds6

About [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 24765798) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID24765798
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)C(=O)Nc1n[nH]c2c1CN(C(=O)O[C@H](CN(C)C)c1ccccc1)C2(C)C
InChIInChI=1S/C22H31N5O3/c1-14(2)20(28)23-19-16-12-27(22(3,4)18(16)24-25-19)21(29)30-17(13-26(5)6)15-10-8-7-9-11-15/h7-11,14,17H,12-13H2,1-6H3,(H2,23,24,25,28)/t17-/m1/s1
InChIKeyMYHCBONZMXIKCV-QGZVFWFLSA-N
XLogP3.49
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 24765798) is [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)C(=O)Nc1n[nH]c2c1CN(C(=O)O[C@H](CN(C)C)c1ccccc1)C2(C)C.
What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is MYHCBONZMXIKCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-14(2)20(28)23-19-16-12-27(22(3,4)18(16)24-25-19)21(29)30-17(13-26(5)6)15-10-8-7-9-11-15/h7-11,14,17H,12-13H2,1-6H3,(H2,23,24,25,28)/t17-/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-(2-methylpropanoylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24765798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).