N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane

C27H46N8O3 — CID 91970581

About N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane

N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane (PubChem CID 91970581) has the molecular formula C27H46N8O3 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane.

Molecular Properties

• Compound Name: N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane
• PubChem CID: 91970581
• Molecular Formula: C27H46N8O3
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.37
• IUPAC Name: N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane
• SMILES: C.C.CCn1cnc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)c1
• InChI: InChI=1S/C25H38N8O3.2CH4/c1-5-30-15-20(26-16-30)23(34)27-22-19-14-33(25(3,4)21(19)28-29-22)24(35)32-9-8-31(12-17(32)2)13-18-6-10-36-11-7-18;;/h15-18H,5-14H2,1-4H3,(H2,27,28,29,34);2*1H4/t17-;;/m0../s1
• InChIKey: ANNJPQVQDWAPKF-RMRYJAPISA-N
• XLogP: 3.75
• TPSA: 111.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane?

The IUPAC name of N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane (CID 91970581) is N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane.

What is the SMILES notation for N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane?

The canonical SMILES for N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane is C.C.CCn1cnc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CCN(CC4CCOCC4)C[C@@H]2C)C3(C)C)c1.

What is the InChIKey of N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane?

The InChIKey is ANNJPQVQDWAPKF-RMRYJAPISA-N. The full InChI is InChI=1S/C25H38N8O3.2CH4/c1-5-30-15-20(26-16-30)23(34)27-22-19-14-33(25(3,4)21(19)28-29-22)24(35)32-9-8-31(12-17(32)2)13-18-6-10-36-11-7-18;;/h15-18H,5-14H2,1-4H3,(H2,27,28,29,34);2*1H4/t17-;;/m0../s1.

What are the key properties of N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane?

N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane has a molecular weight of 530.72 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6,6-dimethyl-5-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-ethylimidazole-4-carboxamide;methane is sourced from PubChem (CID 91970581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).