6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid

C46H52N10O11 — CID 165065022

About 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid

6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid (PubChem CID 165065022) has the molecular formula C46H52N10O11 and a molecular weight of 920.98 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid.

Molecular Properties

• Compound Name: 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
• PubChem CID: 165065022
• Molecular Formula: C46H52N10O11
• Molecular Weight: 920.98 g/mol
• Exact Mass: 920.38
• IUPAC Name: 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
• SMILES: C.C.CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N2Cc3cccnc3C2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)O)C1=O.c1cnc2c(c1)CNC2
• InChI: InChI=1S/C22H21N5O5.C15H15N3O6.C7H8N2.2CH4/c1-23-20(30)25-15-4-5-16-13(9-15)6-7-22(16)19(29)27(21(31)32-22)12-18(28)26-10-14-3-2-8-24-17(14)11-26;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-2-6-4-8-5-7(6)9-3-1;;/h2-5,8-9H,6-7,10-12H2,1H3,(H2,23,25,30);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);1-3,8H,4-5H2;2*1H4/t22-;15-;;;/m00.../s1
• InChIKey: RUYGXKGMMWLVMO-ZTYODRNHSA-N
• XLogP: 4.10
• TPSA: 270.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.98
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The IUPAC name of 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid (CID 165065022) is 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid.

What is the SMILES notation for 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The canonical SMILES for 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid is C.C.CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N2Cc3cccnc3C2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)O)C1=O.c1cnc2c(c1)CNC2.

What is the InChIKey of 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The InChIKey is RUYGXKGMMWLVMO-ZTYODRNHSA-N. The full InChI is InChI=1S/C22H21N5O5.C15H15N3O6.C7H8N2.2CH4/c1-23-20(30)25-15-4-5-16-13(9-15)6-7-22(16)19(29)27(21(31)32-22)12-18(28)26-10-14-3-2-8-24-17(14)11-26;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-2-6-4-8-5-7(6)9-3-1;;/h2-5,8-9H,6-7,10-12H2,1H3,(H2,23,25,30);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);1-3,8H,4-5H2;2*1H4/t22-;15-;;;/m00.../s1.

What are the key properties of 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid has a molecular weight of 920.98 g/mol, XLogP of 4.10, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydro-5H-pyrrolo[3,4-b]pyridine;1-[(5S)-3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid is sourced from PubChem (CID 165065022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).