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

C43H44N10O8 — CID 138706003

IUPAC4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C43H44N10O8/c1-5-52-32(20-28(50-52)23-11-12-23)46-38-36-26-19-31(59-4)27(34-21(2)51-61-22(34)3)18-29(26)45-37(36)48-39(49-38)41(56)44-15-17-60-16-7-9-24-8-6-10-25-35(24)43(58)53(42(25)57)30-13-14-33(54)47-40(30)55/h6,8,10,18-20,23,30H,5,7,9,11-17H2,1-4H3,(H,44,56)(H,47,54,55)(H2,45,46,48,49)
InChIKeyMALUPIJSHNCOFX-UHFFFAOYSA-N
MW828.89 g/mol
LogP5.01
Rot. Bonds15

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 138706003) has the molecular formula C43H44N10O8 and a molecular weight of 828.89 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
PubChem CID138706003
Molecular FormulaC43H44N10O8
Molecular Weight828.89 g/mol
Exact Mass828.33
IUPAC Name4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C43H44N10O8/c1-5-52-32(20-28(50-52)23-11-12-23)46-38-36-26-19-31(59-4)27(34-21(2)51-61-22(34)3)18-29(26)45-37(36)48-39(49-38)41(56)44-15-17-60-16-7-9-24-8-6-10-25-35(24)43(58)53(42(25)57)30-13-14-33(54)47-40(30)55/h6,8,10,18-20,23,30H,5,7,9,11-17H2,1-4H3,(H,44,56)(H,47,54,55)(H2,45,46,48,49)
InChIKeyMALUPIJSHNCOFX-UHFFFAOYSA-N
XLogP5.01
TPSA228.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.89
LogP ≤ 55.01
H-Bond Donors ≤ 54
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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 138706003) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCOCCCc2cccc3c2C(=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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is MALUPIJSHNCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N10O8/c1-5-52-32(20-28(50-52)23-11-12-23)46-38-36-26-19-31(59-4)27(34-21(2)51-61-22(34)3)18-29(26)45-37(36)48-39(49-38)41(56)44-15-17-60-16-7-9-24-8-6-10-25-35(24)43(58)53(42(25)57)30-13-14-33(54)47-40(30)55/h6,8,10,18-20,23,30H,5,7,9,11-17H2,1-4H3,(H,44,56)(H,47,54,55)(H2,45,46,48,49).
What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 828.89 g/mol, XLogP of 5.01, 15 rotatable bonds, 4 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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 138706003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).