N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide

C32H34N6O3 — CID 59508348

IUPACN-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
SMILESCN1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)C(c2ccccc2)C1
InChIInChI=1S/C32H34N6O3/c1-32(2)28-26(20-38(32)31(40)37-18-17-36(3)21-27(37)22-11-6-4-7-12-22)29(35-34-28)33-30(39)23-13-10-16-25(19-23)41-24-14-8-5-9-15-24/h4-16,19,27H,17-18,20-21H2,1-3H3,(H2,33,34,35,39)
InChIKeyPUIKAJJTQJBRGR-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.61
Rot. Bonds5

About N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide

N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide (PubChem CID 59508348) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
PubChem CID59508348
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC NameN-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
SMILESCN1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)C(c2ccccc2)C1
InChIInChI=1S/C32H34N6O3/c1-32(2)28-26(20-38(32)31(40)37-18-17-36(3)21-27(37)22-11-6-4-7-12-22)29(35-34-28)33-30(39)23-13-10-16-25(19-23)41-24-14-8-5-9-15-24/h4-16,19,27H,17-18,20-21H2,1-3H3,(H2,33,34,35,39)
InChIKeyPUIKAJJTQJBRGR-UHFFFAOYSA-N
XLogP5.61
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
The IUPAC name of N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide (CID 59508348) is N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide is CN1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)C(c2ccccc2)C1.
What is the InChIKey of N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
The InChIKey is PUIKAJJTQJBRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-32(2)28-26(20-38(32)31(40)37-18-17-36(3)21-27(37)22-11-6-4-7-12-22)29(35-34-28)33-30(39)23-13-10-16-25(19-23)41-24-14-8-5-9-15-24/h4-16,19,27H,17-18,20-21H2,1-3H3,(H2,33,34,35,39).
What are the key properties of N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide has a molecular weight of 550.66 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-5-(4-methyl-2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide is sourced from PubChem (CID 59508348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).