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

C24H33N5O3 — CID 24765996

IUPAC[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CCCC3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C24H33N5O3/c1-24(2)20-18(21(27-26-20)25-22(30)17-12-8-9-13-17)14-29(24)23(31)32-19(15-28(3)4)16-10-6-5-7-11-16/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3,(H2,25,26,27,30)/t19-/m1/s1
InChIKeyLUAXBTGAZZQSLD-LJQANCHMSA-N
MW439.56 g/mol
LogP4.03
Rot. Bonds6

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

[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 24765996) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID24765996
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CCCC3)n[nH]c2C1(C)C)c1ccccc1
InChIInChI=1S/C24H33N5O3/c1-24(2)20-18(21(27-26-20)25-22(30)17-12-8-9-13-17)14-29(24)23(31)32-19(15-28(3)4)16-10-6-5-7-11-16/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3,(H2,25,26,27,30)/t19-/m1/s1
InChIKeyLUAXBTGAZZQSLD-LJQANCHMSA-N
XLogP4.03
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.03
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] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 24765996) is [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CCCC3)n[nH]c2C1(C)C)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is LUAXBTGAZZQSLD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-24(2)20-18(21(27-26-20)25-22(30)17-12-8-9-13-17)14-29(24)23(31)32-19(15-28(3)4)16-10-6-5-7-11-16/h5-7,10-11,17,19H,8-9,12-15H2,1-4H3,(H2,25,26,27,30)/t19-/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[(1S)-2-(dimethylamino)-1-phenylethyl] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.03, 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] 3-(cyclopentanecarbonylamino)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 24765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).