N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide

C29H32N6O3 — CID 59508241

IUPACN-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCN1CCN(C(=O)N2Cc3c(NC(=O)c4cc5ccccc5o4)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C29H32N6O3/c1-29(2)25-22(26(32-31-25)30-27(36)24-16-20-11-7-8-12-23(20)38-24)18-35(29)28(37)34-14-13-33(3)17-21(34)15-19-9-5-4-6-10-19/h4-12,16,21H,13-15,17-18H2,1-3H3,(H2,30,31,32,36)/t21-/m0/s1
InChIKeyFQUMCNJMGIFAFK-NRFANRHFSA-N
MW512.61 g/mol
LogP4.44
Rot. Bonds4

About N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide

N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 59508241) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide
PubChem CID59508241
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide
SMILESCN1CCN(C(=O)N2Cc3c(NC(=O)c4cc5ccccc5o4)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C29H32N6O3/c1-29(2)25-22(26(32-31-25)30-27(36)24-16-20-11-7-8-12-23(20)38-24)18-35(29)28(37)34-14-13-33(3)17-21(34)15-19-9-5-4-6-10-19/h4-12,16,21H,13-15,17-18H2,1-3H3,(H2,30,31,32,36)/t21-/m0/s1
InChIKeyFQUMCNJMGIFAFK-NRFANRHFSA-N
XLogP4.44
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

4-tert-butyl-N-[5-(furan-2-carbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
CID 10156505
N-[5-(furan-2-ylcarbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 11384622
N-[6,6-Dimethyl-5-[(2s)-4-Methyl-2-(Phenylmethyl)piperazin-1-Yl]carbonyl-2,4-Dihydropyrrolo[3,4-C]pyrazol-3-Yl]-3-Phenoxy-Benzamide
CID 57523643
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 7200105
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]furan-2-carboxamide
CID 54582956
N-(4-(4-(1H-indazol-3-yl)piperazin-1-yl)butyl)-7-methoxybenzofuran-2-carboxamide
CID 11554831
N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
CID 59508223
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 59508279
N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
CID 59508348
N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-methoxybenzamide
CID 66738628
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 66738945
N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 66739041

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide (CID 59508241) is N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide is CN1CCN(C(=O)N2Cc3c(NC(=O)c4cc5ccccc5o4)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FQUMCNJMGIFAFK-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-29(2)25-22(26(32-31-25)30-27(36)24-16-20-11-7-8-12-23(20)38-24)18-35(29)28(37)34-14-13-33(3)17-21(34)15-19-9-5-4-6-10-19/h4-12,16,21H,13-15,17-18H2,1-3H3,(H2,30,31,32,36)/t21-/m0/s1.
What are the key properties of N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide?
N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59508241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).