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

C35H38N6O3 — CID 59508223

IUPACN-[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
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(Oc4ccccc4)c3)c2CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C35H38N6O3/c1-35(2)31-30(32(38-37-31)36-33(42)25-13-9-17-29(20-25)44-28-15-7-4-8-16-28)23-41(35)34(43)40-22-26-14-10-18-39(26)21-27(40)19-24-11-5-3-6-12-24/h3-9,11-13,15-17,20,26-27H,10,14,18-19,21-23H2,1-2H3,(H2,36,37,38,42)/t26-,27-/m0/s1
InChIKeyQFLJEWDUPUCDJK-SVBPBHIXSA-N
MW590.73 g/mol
LogP6.02
Rot. Bonds6

About 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

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 (PubChem CID 59508223) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59508223
Molecular FormulaC35H38N6O3
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC NameN-[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
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(Oc4ccccc4)c3)c2CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIInChI=1S/C35H38N6O3/c1-35(2)31-30(32(38-37-31)36-33(42)25-13-9-17-29(20-25)44-28-15-7-4-8-16-28)23-41(35)34(43)40-22-26-14-10-18-39(26)21-27(40)19-24-11-5-3-6-12-24/h3-9,11-13,15-17,20,26-27H,10,14,18-19,21-23H2,1-2H3,(H2,36,37,38,42)/t26-,27-/m0/s1
InChIKeyQFLJEWDUPUCDJK-SVBPBHIXSA-N
XLogP6.02
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2[nH]nc(NC(=O)c3cccc(Oc4ccccc4)c3)c2CN1C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is QFLJEWDUPUCDJK-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-35(2)31-30(32(38-37-31)36-33(42)25-13-9-17-29(20-25)44-28-15-7-4-8-16-28)23-41(35)34(43)40-22-26-14-10-18-39(26)21-27(40)19-24-11-5-3-6-12-24/h3-9,11-13,15-17,20,26-27H,10,14,18-19,21-23H2,1-2H3,(H2,36,37,38,42)/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.73 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59508223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).