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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C45H48N10O9 — CID 138727312

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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C45H48N10O9/c1-53(16-18-63-20-19-62-17-2-3-27-8-11-32-33(21-27)45(61)55(44(32)60)36-12-13-38(56)51-42(36)59)24-29-6-9-31(10-7-29)54-25-34(39(52-54)40(46)57)49-41(58)35-26-64-43(50-35)30-14-15-47-37(22-30)48-23-28-4-5-28/h6-11,14-15,21-22,25-26,28,36H,2-5,12-13,16-20,23-24H2,1H3,(H2,46,57)(H,47,48)(H,49,58)(H,51,56,59)
InChIKeyQHTRGRVSPWMPCL-UHFFFAOYSA-N
MW872.94 g/mol
LogP3.59
Rot. Bonds21

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-[2-(cyclopropylmethylamino)-4-pyridinyl]-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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727312) has the molecular formula C45H48N10O9 and a molecular weight of 872.94 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-[2-(cyclopropylmethylamino)-4-pyridinyl]-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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727312
Molecular FormulaC45H48N10O9
Molecular Weight872.94 g/mol
Exact Mass872.36
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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(N)=O)n2)cc1
InChIInChI=1S/C45H48N10O9/c1-53(16-18-63-20-19-62-17-2-3-27-8-11-32-33(21-27)45(61)55(44(32)60)36-12-13-38(56)51-42(36)59)24-29-6-9-31(10-7-29)54-25-34(39(52-54)40(46)57)49-41(58)35-26-64-43(50-35)30-14-15-47-37(22-30)48-23-28-4-5-28/h6-11,14-15,21-22,25-26,28,36H,2-5,12-13,16-20,23-24H2,1H3,(H2,46,57)(H,47,48)(H,49,58)(H,51,56,59)
InChIKeyQHTRGRVSPWMPCL-UHFFFAOYSA-N
XLogP3.59
TPSA246.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.94
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[2-(cyclopropylmethylamino)-4-pyridinyl]-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-[2-(cyclopropylmethylamino)-4-pyridinyl]-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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727312) 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-[2-(cyclopropylmethylamino)-4-pyridinyl]-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-[2-(cyclopropylmethylamino)-4-pyridinyl]-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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CN(CCOCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is QHTRGRVSPWMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N10O9/c1-53(16-18-63-20-19-62-17-2-3-27-8-11-32-33(21-27)45(61)55(44(32)60)36-12-13-38(56)51-42(36)59)24-29-6-9-31(10-7-29)54-25-34(39(52-54)40(46)57)49-41(58)35-26-64-43(50-35)30-14-15-47-37(22-30)48-23-28-4-5-28/h6-11,14-15,21-22,25-26,28,36H,2-5,12-13,16-20,23-24H2,1H3,(H2,46,57)(H,47,48)(H,49,58)(H,51,56,59).
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-[2-(cyclopropylmethylamino)-4-pyridinyl]-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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 872.94 g/mol, XLogP of 3.59, 21 rotatable bonds, 4 hydrogen bond donors, and 15 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-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).