[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

C28H32N6O3 — CID 129236978

About [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129236978) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129236978
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1ccc2cc(-c3nc4cc(C(=O)N5CC[C@@H]6OCCN[C@@H]6C5)ccc4n3C)n(CC3CC3)c2n1
• InChI: InChI=1S/C28H32N6O3/c1-32-22-7-5-19(28(35)33-11-9-24-21(16-33)29-10-12-37-24)13-20(22)30-27(32)23-14-18-6-8-25(36-2)31-26(18)34(23)15-17-3-4-17/h5-8,13-14,17,21,24,29H,3-4,9-12,15-16H2,1-2H3/t21-,24+/m1/s1
• InChIKey: DQYKMSZRKMBPBP-QPPBQGQZSA-N
• XLogP: 3.21
• TPSA: 86.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 129236978) is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is COc1ccc2cc(-c3nc4cc(C(=O)N5CC[C@@H]6OCCN[C@@H]6C5)ccc4n3C)n(CC3CC3)c2n1.

What is the InChIKey of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is DQYKMSZRKMBPBP-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-32-22-7-5-19(28(35)33-11-9-24-21(16-33)29-10-12-37-24)13-20(22)30-27(32)23-14-18-6-8-25(36-2)31-26(18)34(23)15-17-3-4-17/h5-8,13-14,17,21,24,29H,3-4,9-12,15-16H2,1-2H3/t21-,24+/m1/s1.

What are the key properties of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 500.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129236978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).