4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

C45H47N9O6 — CID 157140235

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 157140235) has the molecular formula C45H47N9O6 and a molecular weight of 809.93 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 157140235
• Molecular Formula: C45H47N9O6
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.36
• IUPAC Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCCc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
• InChI: InChI=1S/C45H47N9O6/c1-5-53-36(22-32(51-53)26-14-15-26)48-41-39-31-19-23(2)30(37-24(3)52-60-25(37)4)21-33(31)47-40(39)49-42(50-41)43(57)46-18-9-7-6-8-11-27-12-10-13-29-38(27)45(59)54(44(29)58)34-17-16-28(55)20-35(34)56/h10,12-13,19,21-22,26,34H,5-9,11,14-18,20H2,1-4H3,(H,46,57)(H2,47,48,49,50)
• InChIKey: HXAPHKJKVXRIKP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 198.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 157140235) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCCc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12.

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

The InChIKey is HXAPHKJKVXRIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N9O6/c1-5-53-36(22-32(51-53)26-14-15-26)48-41-39-31-19-23(2)30(37-24(3)52-60-25(37)4)21-33(31)47-40(39)49-42(50-41)43(57)46-18-9-7-6-8-11-27-12-10-13-29-38(27)45(59)54(44(29)58)34-17-16-28(55)20-35(34)56/h10,12-13,19,21-22,26,34H,5-9,11,14-18,20H2,1-4H3,(H,46,57)(H2,47,48,49,50).

What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 809.93 g/mol, XLogP of 7.35, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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-[6-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 157140235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).