N-[5-(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]benzamide

C22H28N6O2 — CID 59508127

IUPACN-[5-(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]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C22H28N6O2/c1-22(2)18-17(19(25-24-18)23-20(29)15-7-4-3-5-8-15)14-28(22)21(30)27-12-11-26-10-6-9-16(26)13-27/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,23,24,25,29)
InChIKeyASHZMTUTCRDWSP-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.61
Rot. Bonds2

About N-[5-(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]benzamide

N-[5-(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]benzamide (PubChem CID 59508127) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[5-(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]benzamide.

Molecular Properties

Compound NameN-[5-(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]benzamide
PubChem CID59508127
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[5-(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]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1C(=O)N1CCN2CCCC2C1
InChIInChI=1S/C22H28N6O2/c1-22(2)18-17(19(25-24-18)23-20(29)15-7-4-3-5-8-15)14-28(22)21(30)27-12-11-26-10-6-9-16(26)13-27/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,23,24,25,29)
InChIKeyASHZMTUTCRDWSP-UHFFFAOYSA-N
XLogP2.61
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-(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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(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]benzamide?
The IUPAC name of N-[5-(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]benzamide (CID 59508127) is N-[5-(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]benzamide.
What is the SMILES notation for N-[5-(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]benzamide?
The canonical SMILES for N-[5-(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]benzamide is CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1C(=O)N1CCN2CCCC2C1.
What is the InChIKey of N-[5-(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]benzamide?
The InChIKey is ASHZMTUTCRDWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-22(2)18-17(19(25-24-18)23-20(29)15-7-4-3-5-8-15)14-28(22)21(30)27-12-11-26-10-6-9-16(26)13-27/h3-5,7-8,16H,6,9-14H2,1-2H3,(H2,23,24,25,29).
What are the key properties of N-[5-(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]benzamide?
N-[5-(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]benzamide has a molecular weight of 408.51 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(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]benzamide is sourced from PubChem (CID 59508127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).