4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C49H59N9O8 — CID 158814925

About 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158814925) has the molecular formula C49H59N9O8 and a molecular weight of 902.07 g/mol. Its IUPAC name is 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158814925
• Molecular Formula: C49H59N9O8
• Molecular Weight: 902.07 g/mol
• Exact Mass: 901.45
• IUPAC Name: 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(COCCCOCCOCCOCCCNc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
• InChI: InChI=1S/C49H59N9O8/c1-5-58-44(26-39(55-58)32-11-12-32)54-48-46-36-23-29(2)35(45-30(3)56-66-31(45)4)25-40(36)51-47(46)52-43(53-48)28-65-18-8-17-63-20-22-64-21-19-62-16-7-15-50-38-10-6-9-34-37(38)27-57(49(34)61)41-14-13-33(59)24-42(41)60/h6,9-10,23,25-26,32,41,50H,5,7-8,11-22,24,27-28H2,1-4H3,(H2,51,52,53,54)
• InChIKey: IUMNRPYDWVPIQL-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 200.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.07
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158814925) is 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CCn1nc(C2CC2)cc1Nc1nc(COCCCOCCOCCOCCCNc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12.

What is the InChIKey of 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is IUMNRPYDWVPIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N9O8/c1-5-58-44(26-39(55-58)32-11-12-32)54-48-46-36-23-29(2)35(45-30(3)56-66-31(45)4)25-40(36)51-47(46)52-43(53-48)28-65-18-8-17-63-20-22-64-21-19-62-16-7-15-50-38-10-6-9-34-37(38)27-57(49(34)61)41-14-13-33(59)24-42(41)60/h6,9-10,23,25-26,32,41,50H,5,7-8,11-22,24,27-28H2,1-4H3,(H2,51,52,53,54).

What are the key properties of 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 902.07 g/mol, XLogP of 7.63, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[2-[2-[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]methoxy]propoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158814925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).