[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid

C24H31N5O4 — CID 67238088

About [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid

[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid (PubChem CID 67238088) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
• PubChem CID: 67238088
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
• SMILES: Cc1cccc(Nc2nc(N[C@@H]3CCOC(C(C)(C)C)[C@@H]3NC(=O)O)cc3c2C(=O)NC3)c1
• InChI: InChI=1S/C24H31N5O4/c1-13-6-5-7-15(10-13)26-21-18-14(12-25-22(18)30)11-17(28-21)27-16-8-9-33-20(24(2,3)4)19(16)29-23(31)32/h5-7,10-11,16,19-20,29H,8-9,12H2,1-4H3,(H,25,30)(H,31,32)(H2,26,27,28)/t16-,19-,20?/m1/s1
• InChIKey: FDKOVJBPGLOJKH-YPMWCJOZSA-N
• XLogP: 3.63
• TPSA: 124.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?

The IUPAC name of [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid (CID 67238088) is [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid.

What is the SMILES notation for [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?

The canonical SMILES for [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid is Cc1cccc(Nc2nc(N[C@@H]3CCOC(C(C)(C)C)[C@@H]3NC(=O)O)cc3c2C(=O)NC3)c1.

What is the InChIKey of [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?

The InChIKey is FDKOVJBPGLOJKH-YPMWCJOZSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-13-6-5-7-15(10-13)26-21-18-14(12-25-22(18)30)11-17(28-21)27-16-8-9-33-20(24(2,3)4)19(16)29-23(31)32/h5-7,10-11,16,19-20,29H,8-9,12H2,1-4H3,(H,25,30)(H,31,32)(H2,26,27,28)/t16-,19-,20?/m1/s1.

What are the key properties of [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?

[(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid has a molecular weight of 453.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-2-tert-butyl-4-[[4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid is sourced from PubChem (CID 67238088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).