3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H49N11O5 — CID 146785096

About 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146785096) has the molecular formula C47H49N11O5 and a molecular weight of 847.98 g/mol. Its IUPAC name is 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146785096
• Molecular Formula: C47H49N11O5
• Molecular Weight: 847.98 g/mol
• Exact Mass: 847.39
• IUPAC Name: 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)CCc2cn(CCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
• InChI: InChI=1S/C47H49N11O5/c1-5-58-39(21-35(54-58)29-12-13-29)50-45-42-33-19-25(2)32(41-26(3)55-63-27(41)4)20-36(33)49-44(42)52-43(53-45)38(59)16-14-30-22-56(24-48-30)18-7-6-9-28-10-8-11-31-34(28)23-57(47(31)62)37-15-17-40(60)51-46(37)61/h8,10-11,19-22,24,29,37H,5-7,9,12-18,23H2,1-4H3,(H,51,60,61)(H2,49,50,52,53)
• InChIKey: RUPNSGBTRRQFJA-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 198.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146785096) is 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCn1nc(C2CC2)cc1Nc1nc(C(=O)CCc2cn(CCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12.

What is the InChIKey of 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RUPNSGBTRRQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N11O5/c1-5-58-39(21-35(54-58)29-12-13-29)50-45-42-33-19-25(2)32(41-26(3)55-63-27(41)4)20-36(33)49-44(42)52-43(53-45)38(59)16-14-30-22-56(24-48-30)18-7-6-9-28-10-8-11-31-34(28)23-57(47(31)62)37-15-17-40(60)51-46(37)61/h8,10-11,19-22,24,29,37H,5-7,9,12-18,23H2,1-4H3,(H,51,60,61)(H2,49,50,52,53).

What are the key properties of 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 847.98 g/mol, XLogP of 7.32, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[3-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-3-oxopropyl]imidazol-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146785096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).