N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide

C41H41N9O9 — CID 138728213

IUPACN-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C41H41N9O9/c1-48(16-18-58-20-19-57-17-2-3-25-6-9-29-30(21-25)41(56)50(40(29)55)33-10-11-34(51)46-38(33)54)22-26-4-7-28(8-5-26)49-23-31(35(47-49)36(42)52)44-37(53)32-24-59-39(45-32)27-12-14-43-15-13-27/h4-9,12-15,21,23-24,33H,2-3,10-11,16-20,22H2,1H3,(H2,42,52)(H,44,53)(H,46,51,54)
InChIKeyNDFHKKBPNSXZOS-UHFFFAOYSA-N
MW803.83 g/mol
LogP2.77
Rot. Bonds18

About N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide (PubChem CID 138728213) has the molecular formula C41H41N9O9 and a molecular weight of 803.83 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
PubChem CID138728213
Molecular FormulaC41H41N9O9
Molecular Weight803.83 g/mol
Exact Mass803.30
IUPAC NameN-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C41H41N9O9/c1-48(16-18-58-20-19-57-17-2-3-25-6-9-29-30(21-25)41(56)50(40(29)55)33-10-11-34(51)46-38(33)54)22-26-4-7-28(8-5-26)49-23-31(35(47-49)36(42)52)44-37(53)32-24-59-39(45-32)27-12-14-43-15-13-27/h4-9,12-15,21,23-24,33H,2-3,10-11,16-20,22H2,1H3,(H2,42,52)(H,44,53)(H,46,51,54)
InChIKeyNDFHKKBPNSXZOS-UHFFFAOYSA-N
XLogP2.77
TPSA234.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.83
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide (CID 138728213) is N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide is CN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccncc4)n3)c(C(N)=O)n2)cc1.
What is the InChIKey of N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide?
The InChIKey is NDFHKKBPNSXZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N9O9/c1-48(16-18-58-20-19-57-17-2-3-25-6-9-29-30(21-25)41(56)50(40(29)55)33-10-11-34(51)46-38(33)54)22-26-4-7-28(8-5-26)49-23-31(35(47-49)36(42)52)44-37(53)32-24-59-39(45-32)27-12-14-43-15-13-27/h4-9,12-15,21,23-24,33H,2-3,10-11,16-20,22H2,1H3,(H2,42,52)(H,44,53)(H,46,51,54).
What are the key properties of N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide has a molecular weight of 803.83 g/mol, XLogP of 2.77, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138728213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).