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

C30H36N6O3 — CID 66739041

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]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3(C)C)cc1
InChIInChI=1S/C30H36N6O3/c1-30(2)26-25(27(33-32-26)31-28(37)21-11-13-24(39-3)14-12-21)19-36(30)29(38)35-18-22-10-7-15-34(22)17-23(35)16-20-8-5-4-6-9-20/h4-6,8-9,11-14,22-23H,7,10,15-19H2,1-3H3,(H2,31,32,33,37)/t22-,23-/m0/s1
InChIKeyYNXUDMVMRCJRGH-GOTSBHOMSA-N
MW528.66 g/mol
LogP4.23
Rot. Bonds5

About N-[5-[(3S,8aS)-3-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[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]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide (PubChem CID 66739041) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 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]-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]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
PubChem CID66739041
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
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]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3(C)C)cc1
InChIInChI=1S/C30H36N6O3/c1-30(2)26-25(27(33-32-26)31-28(37)21-11-13-24(39-3)14-12-21)19-36(30)29(38)35-18-22-10-7-15-34(22)17-23(35)16-20-8-5-4-6-9-20/h4-6,8-9,11-14,22-23H,7,10,15-19H2,1-3H3,(H2,31,32,33,37)/t22-,23-/m0/s1
InChIKeyYNXUDMVMRCJRGH-GOTSBHOMSA-N
XLogP4.23
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.23
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]-4-methoxybenzamide 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]-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]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide (CID 66739041) 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]-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]-6,6-dimethyl-1,4-dihydropyrrolo[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]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2Cc2ccccc2)C3(C)C)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]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide?
The InChIKey is YNXUDMVMRCJRGH-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2)26-25(27(33-32-26)31-28(37)21-11-13-24(39-3)14-12-21)19-36(30)29(38)35-18-22-10-7-15-34(22)17-23(35)16-20-8-5-4-6-9-20/h4-6,8-9,11-14,22-23H,7,10,15-19H2,1-3H3,(H2,31,32,33,37)/t22-,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]-6,6-dimethyl-1,4-dihydropyrrolo[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]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide has a molecular weight of 528.66 g/mol, XLogP of 4.23, 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]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 66739041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).