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

C43H45N11O7 — CID 138706131

IUPAC4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C43H45N11O7/c1-5-53-32(20-28(51-53)23-12-13-23)47-38-36-25-19-31(60-4)26(34-21(2)52-61-22(34)3)18-29(25)46-37(36)49-39(50-38)41(57)45-17-8-6-7-16-44-27-11-9-10-24-35(27)43(59)54(42(24)58)30-14-15-33(55)48-40(30)56/h9-11,18-20,23,30,44H,5-8,12-17H2,1-4H3,(H,45,57)(H,48,55,56)(H2,46,47,49,50)
InChIKeyXNEXUBXOTMSNMZ-UHFFFAOYSA-N
MW827.90 g/mol
LogP5.64
Rot. Bonds15

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 138706131) has the molecular formula C43H45N11O7 and a molecular weight of 827.90 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
PubChem CID138706131
Molecular FormulaC43H45N11O7
Molecular Weight827.90 g/mol
Exact Mass827.35
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C43H45N11O7/c1-5-53-32(20-28(51-53)23-12-13-23)47-38-36-25-19-31(60-4)26(34-21(2)52-61-22(34)3)18-29(25)46-37(36)49-39(50-38)41(57)45-17-8-6-7-16-44-27-11-9-10-24-35(27)43(59)54(42(24)58)30-14-15-33(55)48-40(30)56/h9-11,18-20,23,30,44H,5-8,12-17H2,1-4H3,(H,45,57)(H,48,55,56)(H2,46,47,49,50)
InChIKeyXNEXUBXOTMSNMZ-UHFFFAOYSA-N
XLogP5.64
TPSA231.36 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.90
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide with MolForge

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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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 138706131) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is XNEXUBXOTMSNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N11O7/c1-5-53-32(20-28(51-53)23-12-13-23)47-38-36-25-19-31(60-4)26(34-21(2)52-61-22(34)3)18-29(25)46-37(36)49-39(50-38)41(57)45-17-8-6-7-16-44-27-11-9-10-24-35(27)43(59)54(42(24)58)30-14-15-33(55)48-40(30)56/h9-11,18-20,23,30,44H,5-8,12-17H2,1-4H3,(H,45,57)(H,48,55,56)(H2,46,47,49,50).
What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 827.90 g/mol, XLogP of 5.64, 15 rotatable bonds, 5 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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 138706131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).