N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide

C26H39N7O4 — CID 66739042

About N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide

N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide (PubChem CID 66739042) has the molecular formula C26H39N7O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide
• PubChem CID: 66739042
• Molecular Formula: C26H39N7O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.31
• IUPAC Name: N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide
• SMILES: CCc1ocnc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C
• InChI: InChI=1S/C26H39N7O4/c1-6-20-21(27-15-37-20)24(34)28-23-19-14-33(26(4,5)22(19)29-30-23)25(35)32-12-16(2)31(11-17(32)3)13-18-7-9-36-10-8-18/h15-18H,6-14H2,1-5H3,(H2,28,29,30,34)/t16-,17+/m1/s1
• InChIKey: KAVLXYHMKWVPSW-SJORKVTESA-N
• XLogP: 3.20
• TPSA: 119.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide (CID 66739042) is N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide is CCc1ocnc1C(=O)Nc1n[nH]c2c1CN(C(=O)N1C[C@@H](C)N(CC3CCOCC3)C[C@@H]1C)C2(C)C.

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

The InChIKey is KAVLXYHMKWVPSW-SJORKVTESA-N. The full InChI is InChI=1S/C26H39N7O4/c1-6-20-21(27-15-37-20)24(34)28-23-19-14-33(26(4,5)22(19)29-30-23)25(35)32-12-16(2)31(11-17(32)3)13-18-7-9-36-10-8-18/h15-18H,6-14H2,1-5H3,(H2,28,29,30,34)/t16-,17+/m1/s1.

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

N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66739042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).