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]-3-methoxybenzamide

C24H32N6O3 — CID 59508319

IUPACN-[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]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1
InChIInChI=1S/C24H32N6O3/c1-15-12-28-10-6-8-17(28)13-29(15)23(32)30-14-19-20(24(30,2)3)26-27-21(19)25-22(31)16-7-5-9-18(11-16)33-4/h5,7,9,11,15,17H,6,8,10,12-14H2,1-4H3,(H2,25,26,27,31)/t15-,17-/m0/s1
InChIKeyKQNJLOBROFOFQH-RDJZCZTQSA-N
MW452.56 g/mol
LogP3.01
Rot. Bonds3

About 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]-3-methoxybenzamide

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]-3-methoxybenzamide (PubChem CID 59508319) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 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]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[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]-3-methoxybenzamide
PubChem CID59508319
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC NameN-[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]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1
InChIInChI=1S/C24H32N6O3/c1-15-12-28-10-6-8-17(28)13-29(15)23(32)30-14-19-20(24(30,2)3)26-27-21(19)25-22(31)16-7-5-9-18(11-16)33-4/h5,7,9,11,15,17H,6,8,10,12-14H2,1-4H3,(H2,25,26,27,31)/t15-,17-/m0/s1
InChIKeyKQNJLOBROFOFQH-RDJZCZTQSA-N
XLogP3.01
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methoxybenzamide?
The IUPAC name of 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]-3-methoxybenzamide (CID 59508319) is 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]-3-methoxybenzamide.
What is the SMILES notation for 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]-3-methoxybenzamide?
The canonical SMILES for 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]-3-methoxybenzamide is COc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1.
What is the InChIKey of 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]-3-methoxybenzamide?
The InChIKey is KQNJLOBROFOFQH-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-15-12-28-10-6-8-17(28)13-29(15)23(32)30-14-19-20(24(30,2)3)26-27-21(19)25-22(31)16-7-5-9-18(11-16)33-4/h5,7,9,11,15,17H,6,8,10,12-14H2,1-4H3,(H2,25,26,27,31)/t15-,17-/m0/s1.
What are the key properties of 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]-3-methoxybenzamide?
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]-3-methoxybenzamide has a molecular weight of 452.56 g/mol, XLogP of 3.01, 3 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-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]-3-methoxybenzamide is sourced from PubChem (CID 59508319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).