4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C50H53N11O6 — CID 159327464

About 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159327464) has the molecular formula C50H53N11O6 and a molecular weight of 904.04 g/mol. Its IUPAC name is 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159327464
• Molecular Formula: C50H53N11O6
• Molecular Weight: 904.04 g/mol
• Exact Mass: 903.42
• IUPAC Name: 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3cccc(CCCOCc4cn(CCCCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)cn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C50H53N11O6/c1-6-60-41(23-37(57-60)31-16-17-31)54-47-44-36-21-27(2)35(42-29(4)58-67-30(42)5)22-38(36)53-46(44)55-45(56-47)40(62)14-7-8-19-59-24-33(51-26-59)25-66-20-10-12-32-11-9-13-34-43(32)50(65)61(49(34)64)39-18-15-28(3)52-48(39)63/h9,11,13,21-24,26,31,39H,3,6-8,10,12,14-20,25H2,1-2,4-5H3,(H,52,63)(H2,53,54,55,56)
• InChIKey: APGNHPLDVVDJLA-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 208.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.04
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 159327464) is 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(CCCOCc4cn(CCCCC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)cn4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is APGNHPLDVVDJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N11O6/c1-6-60-41(23-37(57-60)31-16-17-31)54-47-44-36-21-27(2)35(42-29(4)58-67-30(42)5)22-38(36)53-46(44)55-45(56-47)40(62)14-7-8-19-59-24-33(51-26-59)25-66-20-10-12-32-11-9-13-34-43(32)50(65)61(49(34)64)39-18-15-28(3)52-48(39)63/h9,11,13,21-24,26,31,39H,3,6-8,10,12,14-20,25H2,1-2,4-5H3,(H,52,63)(H2,53,54,55,56).

What are the key properties of 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 904.04 g/mol, XLogP of 8.32, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-[5-[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]-5-oxopentyl]imidazol-4-yl]methoxy]propyl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159327464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).