3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

C43H47N7O7 — CID 163129348

About 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (PubChem CID 163129348) has the molecular formula C43H47N7O7 and a molecular weight of 773.89 g/mol. Its IUPAC name is 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

Molecular Properties

• Compound Name: 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
• PubChem CID: 163129348
• Molecular Formula: C43H47N7O7
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.35
• IUPAC Name: 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
• SMILES: CNCC1CCC2(OC2CCc2cc(N)nc(-c3cc(N)nc(CN4C=C5N=CC=C5C4)c3)c2)C(=O)OC2C(C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C
• InChI: InChI=1S/C43H47N7O7/c1-22-11-31(51)38-32(54-22)17-33-37(39(38)52)28-12-24(18-46-4)7-9-43(41(53)55-40(28)42(2,3)56-33)34(57-43)6-5-23-13-29(49-35(44)14-23)26-15-27(48-36(45)16-26)20-50-19-25-8-10-47-30(25)21-50/h8,10-11,13-17,21,24,28,34,40,46,52H,5-7,9,12,18-20H2,1-4H3,(H2,44,49)(H2,45,48)
• InChIKey: FNKTVEUVBRJKKY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 203.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The IUPAC name of 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (CID 163129348) is 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

What is the SMILES notation for 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The canonical SMILES for 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is CNCC1CCC2(OC2CCc2cc(N)nc(-c3cc(N)nc(CN4C=C5N=CC=C5C4)c3)c2)C(=O)OC2C(C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C.

What is the InChIKey of 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The InChIKey is FNKTVEUVBRJKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N7O7/c1-22-11-31(51)38-32(54-22)17-33-37(39(38)52)28-12-24(18-46-4)7-9-43(41(53)55-40(28)42(2,3)56-33)34(57-43)6-5-23-13-29(49-35(44)14-23)26-15-27(48-36(45)16-26)20-50-19-25-8-10-47-30(25)21-50/h8,10-11,13-17,21,24,28,34,40,46,52H,5-7,9,12,18-20H2,1-4H3,(H2,44,49)(H2,45,48).

What are the key properties of 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione has a molecular weight of 773.89 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is sourced from PubChem (CID 163129348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).