7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

C36H37N7O6 — CID 155535769

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(C)c12
InChIInChI=1S/C36H37N7O6/c1-18-31-23-16-28(48-4)24(30-19(2)42-49-20(30)3)15-26(23)39-32(31)41-33(38-18)35(46)37-14-7-5-6-9-21-10-8-11-22-25(21)17-43(36(22)47)27-12-13-29(44)40-34(27)45/h8,10-11,15-16,27H,5-7,9,12-14,17H2,1-4H3,(H,37,46)(H,38,39,41)(H,40,44,45)
InChIKeyWXEXNTORLYFMHW-UHFFFAOYSA-N
MW663.74 g/mol
LogP4.60
Rot. Bonds10

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 155535769) has the molecular formula C36H37N7O6 and a molecular weight of 663.74 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
PubChem CID155535769
Molecular FormulaC36H37N7O6
Molecular Weight663.74 g/mol
Exact Mass663.28
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(C)c12
InChIInChI=1S/C36H37N7O6/c1-18-31-23-16-28(48-4)24(30-19(2)42-49-20(30)3)15-26(23)39-32(31)41-33(38-18)35(46)37-14-7-5-6-9-21-10-8-11-22-25(21)17-43(36(22)47)27-12-13-29(44)40-34(27)45/h8,10-11,15-16,27H,5-7,9,12-14,17H2,1-4H3,(H,37,46)(H,38,39,41)(H,40,44,45)
InChIKeyWXEXNTORLYFMHW-UHFFFAOYSA-N
XLogP4.60
TPSA172.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.74
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 155535769) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(C)c12.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is WXEXNTORLYFMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O6/c1-18-31-23-16-28(48-4)24(30-19(2)42-49-20(30)3)15-26(23)39-32(31)41-33(38-18)35(46)37-14-7-5-6-9-21-10-8-11-22-25(21)17-43(36(22)47)27-12-13-29(44)40-34(27)45/h8,10-11,15-16,27H,5-7,9,12-14,17H2,1-4H3,(H,37,46)(H,38,39,41)(H,40,44,45).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 663.74 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 155535769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).