N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide

C32H41N5O4 — CID 90965555

About N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide

N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide (PubChem CID 90965555) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide
• PubChem CID: 90965555
• Molecular Formula: C32H41N5O4
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.32
• IUPAC Name: N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide
• SMILES: COc1nc(OC)c(CN2C[C@@H]3C[C@@H](NC(C)=O)CN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OC(C)C)n1
• InChI: InChI=1S/C32H41N5O4/c1-21(2)41-31-27(30(39-4)34-32(35-31)40-5)19-36-18-26-16-25(33-22(3)38)17-37(26)28(20-36)29(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21,25-26,28-29H,16-20H2,1-5H3,(H,33,38)/t25-,26+,28+/m1/s1
• InChIKey: CQBWXDIBDXBRHQ-PBWSGDRGSA-N
• XLogP: 3.88
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide?

The IUPAC name of N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide (CID 90965555) is N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide.

What is the SMILES notation for N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide?

The canonical SMILES for N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide is COc1nc(OC)c(CN2C[C@@H]3C[C@@H](NC(C)=O)CN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OC(C)C)n1.

What is the InChIKey of N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide?

The InChIKey is CQBWXDIBDXBRHQ-PBWSGDRGSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-21(2)41-31-27(30(39-4)34-32(35-31)40-5)19-36-18-26-16-25(33-22(3)38)17-37(26)28(20-36)29(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21,25-26,28-29H,16-20H2,1-5H3,(H,33,38)/t25-,26+,28+/m1/s1.

What are the key properties of N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide?

N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide has a molecular weight of 559.71 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7R,8aS)-4-benzhydryl-2-[(2,4-dimethoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]acetamide is sourced from PubChem (CID 90965555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).