4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

C41H43N11O7 — CID 146561209

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 146561209) has the molecular formula C41H43N11O7 and a molecular weight of 801.86 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 146561209
• Molecular Formula: C41H43N11O7
• Molecular Weight: 801.86 g/mol
• Exact Mass: 801.33
• IUPAC Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
• InChI: InChI=1S/C41H43N11O7/c1-5-51-30(18-26(49-51)21-10-11-21)45-36-34-23-17-29(58-4)24(32-19(2)50-59-20(32)3)16-27(23)44-35(34)47-37(48-36)39(55)43-15-7-14-42-25-9-6-8-22-33(25)41(57)52(40(22)56)28-12-13-31(53)46-38(28)54/h6,8-9,16-18,21,28,38,42,54H,5,7,10-15H2,1-4H3,(H,43,55)(H,46,53)(H2,44,45,47,48)
• InChIKey: IAWYMFFZEFVFEB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 234.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	6
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-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 146561209) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.

What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12.

What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The InChIKey is IAWYMFFZEFVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N11O7/c1-5-51-30(18-26(49-51)21-10-11-21)45-36-34-23-17-29(58-4)24(32-19(2)50-59-20(32)3)16-27(23)44-35(34)47-37(48-36)39(55)43-15-7-14-42-25-9-6-8-22-33(25)41(57)52(40(22)56)28-12-13-31(53)46-38(28)54/h6,8-9,16-18,21,28,38,42,54H,5,7,10-15H2,1-4H3,(H,43,55)(H,46,53)(H2,44,45,47,48).

What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 801.86 g/mol, XLogP of 4.65, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 146561209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).