3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H48N12O5 — CID 159245264

About 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159245264) has the molecular formula C46H48N12O5 and a molecular weight of 848.97 g/mol. Its IUPAC name is 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159245264
• Molecular Formula: C46H48N12O5
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.39
• IUPAC Name: 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)CCc2cn(CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
• InChI: InChI=1S/C46H48N12O5/c1-5-58-38(20-34(54-58)27-10-11-27)50-44-41-31-18-24(2)30(40-25(3)55-63-26(40)4)19-35(31)49-43(41)52-42(53-44)37(59)14-12-28-21-56(23-48-28)17-7-16-47-33-9-6-8-29-32(33)22-57(46(29)62)36-13-15-39(60)51-45(36)61/h6,8-9,18-21,23,27,36,47H,5,7,10-17,22H2,1-4H3,(H,51,60,61)(H2,49,50,52,53)
• InChIKey: KUPGIURAVGCDCP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 210.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
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 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159245264) is 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCn1nc(C2CC2)cc1Nc1nc(C(=O)CCc2cn(CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12.

What is the InChIKey of 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KUPGIURAVGCDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N12O5/c1-5-58-38(20-34(54-58)27-10-11-27)50-44-41-31-18-24(2)30(40-25(3)55-63-26(40)4)19-35(31)49-43(41)52-42(53-44)37(59)14-12-28-21-56(23-48-28)17-7-16-47-33-9-6-8-29-32(33)22-57(46(29)62)36-13-15-39(60)51-45(36)61/h6,8-9,18-21,23,27,36,47H,5,7,10-17,22H2,1-4H3,(H,51,60,61)(H2,49,50,52,53).

What are the key properties of 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 848.97 g/mol, XLogP of 6.80, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[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]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159245264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).