N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide

C29H34N6O3 — CID 59508363

IUPACN-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3C)cc1
InChIInChI=1S/C29H34N6O3/c1-19-26-25(27(32-31-26)30-28(36)21-10-12-24(38-2)13-11-21)18-34(19)29(37)35-17-22-9-6-14-33(22)16-23(35)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,22-23H,6,9,14-18H2,1-2H3,(H2,30,31,32,36)/t19?,22-,23-/m0/s1
InChIKeyLYPZUPIGDZJBAE-MXQSGTKOSA-N
MW514.63 g/mol
LogP4.06
Rot. Bonds5

About N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide

N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide (PubChem CID 59508363) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide.

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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
PubChem CID59508363
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC NameN-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3C)cc1
InChIInChI=1S/C29H34N6O3/c1-19-26-25(27(32-31-26)30-28(36)21-10-12-24(38-2)13-11-21)18-34(19)29(37)35-17-22-9-6-14-33(22)16-23(35)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,22-23H,6,9,14-18H2,1-2H3,(H2,30,31,32,36)/t19?,22-,23-/m0/s1
InChIKeyLYPZUPIGDZJBAE-MXQSGTKOSA-N
XLogP4.06
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.06
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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[5-[(8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-ethylbenzamide
CID 122626099
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide;methane
CID 91970558
N-[5-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]quinoline-2-carboxamide;methane
CID 158906836
N-[[1-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-amino-5-methyl-2,5-dihydropyrrol-3-yl]-aminomethylidene]-2,3-difluorobenzamide
CID 145493419
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]quinoxaline-2-carboxamide
CID 59508301
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
N-[5-[(3S)-3-(cyclohexylmethyl)-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]pyridine-2-carboxamide
CID 145493466
2-[[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxyphenol
CID 46953969
N-[3-(4-benzylpiperidine-1-carbonyl)pyrazin-2-yl]-4-methoxybenzamide
CID 53166526
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-1,4-dihydropyrazolo[4,5-c]pyridin-3-yl]-2,6-dimethoxypyrimidine-4-carboxamide
CID 122626100
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-ethylpyridine-2-carboxamide
CID 66739299
2-(methylamino)ethyl 3-[(2-fluorobenzoyl)amino]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 143492481

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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide (CID 59508363) is N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide.
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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3C)cc1.
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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
The InChIKey is LYPZUPIGDZJBAE-MXQSGTKOSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-19-26-25(27(32-31-26)30-28(36)21-10-12-24(38-2)13-11-21)18-34(19)29(37)35-17-22-9-6-14-33(22)16-23(35)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,22-23H,6,9,14-18H2,1-2H3,(H2,30,31,32,36)/t19?,22-,23-/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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide has a molecular weight of 514.63 g/mol, XLogP of 4.06, 5 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-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 59508363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).