tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H35N3O7S — CID 146938397

About tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 146938397) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 146938397
• Molecular Formula: C26H35N3O7S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.22
• IUPAC Name: tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: COc1nn2c(c1S(=O)(=O)N1C[C@H](CCC(C)=O)Oc3ccc(CC(=O)OC(C)(C)C)cc31)CCCC2
• InChI: InChI=1S/C26H35N3O7S/c1-17(30)9-11-19-16-29(37(32,33)24-20-8-6-7-13-28(20)27-25(24)34-5)21-14-18(10-12-22(21)35-19)15-23(31)36-26(2,3)4/h10,12,14,19H,6-9,11,13,15-16H2,1-5H3/t19-/m0/s1
• InChIKey: AGJOFHUPUBOQQS-IBGZPJMESA-N
• XLogP: 3.44
• TPSA: 117.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 146938397) is tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is COc1nn2c(c1S(=O)(=O)N1C[C@H](CCC(C)=O)Oc3ccc(CC(=O)OC(C)(C)C)cc31)CCCC2.

What is the InChIKey of tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is AGJOFHUPUBOQQS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-17(30)9-11-19-16-29(37(32,33)24-20-8-6-7-13-28(20)27-25(24)34-5)21-14-18(10-12-22(21)35-19)15-23(31)36-26(2,3)4/h10,12,14,19H,6-9,11,13,15-16H2,1-5H3/t19-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 533.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 146938397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).