4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

C89H98N22O15 — CID 146561210

About 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 146561210) has the molecular formula C89H98N22O15 and a molecular weight of 1715.90 g/mol. Its IUPAC name is 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 146561210
• Molecular Formula: C89H98N22O15
• Molecular Weight: 1715.90 g/mol
• Exact Mass: 1714.76
• IUPAC Name: 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C5CC5c5cc(Nc6nc(C(=O)NCCCOCCOCCOCCCNc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)nc7[nH]c8cc(-c9c(C)noc9C)c(OC)cc8c67)n(CC)n5)noc4C)c(OC)cc3c12
• InChI: InChI=1S/C89H98N22O15/c1-8-110-69(41-61(104-110)48-20-21-48)96-80-76-54-40-68(121-7)56(38-63(54)95-79(76)100-82(102-80)86(116)92-27-11-10-26-90-59-18-12-16-49-57(59)43-108(88(49)118)65-22-24-71(112)98-84(65)114)74-47(5)126-107-77(74)52-36-51(52)64-42-70(111(9-2)105-64)97-81-75-53-39-67(120-6)55(73-45(3)106-125-46(73)4)37-62(53)94-78(75)101-83(103-81)87(117)93-29-15-31-123-33-35-124-34-32-122-30-14-28-91-60-19-13-17-50-58(60)44-109(89(50)119)66-23-25-72(113)99-85(66)115/h12-13,16-19,37-42,48,51-52,65-66,90-91H,8-11,14-15,20-36,43-44H2,1-7H3,(H,92,116)(H,93,117)(H,98,112,114)(H,99,113,115)(H2,94,97,101,103)(H2,95,96,100,102)
• InChIKey: DYRQEJFIHIRAEP-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 456.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.90
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

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-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The IUPAC name of 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 146561210) is 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.

What is the SMILES notation for 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The canonical SMILES for 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C5CC5c5cc(Nc6nc(C(=O)NCCCOCCOCCOCCCNc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)nc7[nH]c8cc(-c9c(C)noc9C)c(OC)cc8c67)n(CC)n5)noc4C)c(OC)cc3c12.

What is the InChIKey of 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The InChIKey is DYRQEJFIHIRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H98N22O15/c1-8-110-69(41-61(104-110)48-20-21-48)96-80-76-54-40-68(121-7)56(38-63(54)95-79(76)100-82(102-80)86(116)92-27-11-10-26-90-59-18-12-16-49-57(59)43-108(88(49)118)65-22-24-71(112)98-84(65)114)74-47(5)126-107-77(74)52-36-51(52)64-42-70(111(9-2)105-64)97-81-75-53-39-67(120-6)55(73-45(3)106-125-46(73)4)37-62(53)94-78(75)101-83(103-81)87(117)93-29-15-31-123-33-35-124-34-32-122-30-14-28-91-60-19-13-17-50-58(60)44-109(89(50)119)66-23-25-72(113)99-85(66)115/h12-13,16-19,37-42,48,51-52,65-66,90-91H,8-11,14-15,20-36,43-44H2,1-7H3,(H,92,116)(H,93,117)(H,98,112,114)(H,99,113,115)(H2,94,97,101,103)(H2,95,96,100,102).

What are the key properties of 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 1715.90 g/mol, XLogP of 10.67, 38 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butylcarbamoyl]-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-5-methyl-1,2-oxazol-3-yl]cyclopropyl]-1-ethylpyrazol-5-yl]amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 146561210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).