2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide

C42H49N7O8 — CID 139371250

IUPAC2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1CN(C)C
InChIInChI=1S/C42H49N7O8/c1-47(2)23-31-34(56-4)20-26(30-24-48(3)40(53)29-22-43-19-16-27(29)30)21-35(31)57-25-37(51)45-18-10-8-6-5-7-9-17-44-32-13-11-12-28-38(32)42(55)49(41(28)54)33-14-15-36(50)46-39(33)52/h11-13,16,19-22,24,33,44H,5-10,14-15,17-18,23,25H2,1-4H3,(H,45,51)(H,46,50,52)
InChIKeyPMPDQKQPKFIBCM-UHFFFAOYSA-N
MW779.90 g/mol
LogP4.02
Rot. Bonds18

About 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide

2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide (PubChem CID 139371250) has the molecular formula C42H49N7O8 and a molecular weight of 779.90 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
PubChem CID139371250
Molecular FormulaC42H49N7O8
Molecular Weight779.90 g/mol
Exact Mass779.36
IUPAC Name2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1CN(C)C
InChIInChI=1S/C42H49N7O8/c1-47(2)23-31-34(56-4)20-26(30-24-48(3)40(53)29-22-43-19-16-27(29)30)21-35(31)57-25-37(51)45-18-10-8-6-5-7-9-17-44-32-13-11-12-28-38(32)42(55)49(41(28)54)33-14-15-36(50)46-39(33)52/h11-13,16,19-22,24,33,44H,5-10,14-15,17-18,23,25H2,1-4H3,(H,45,51)(H,46,50,52)
InChIKeyPMPDQKQPKFIBCM-UHFFFAOYSA-N
XLogP4.02
TPSA181.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide (CID 139371250) is 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1CN(C)C.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
The InChIKey is PMPDQKQPKFIBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O8/c1-47(2)23-31-34(56-4)20-26(30-24-48(3)40(53)29-22-43-19-16-27(29)30)21-35(31)57-25-37(51)45-18-10-8-6-5-7-9-17-44-32-13-11-12-28-38(32)42(55)49(41(28)54)33-14-15-36(50)46-39(33)52/h11-13,16,19-22,24,33,44H,5-10,14-15,17-18,23,25H2,1-4H3,(H,45,51)(H,46,50,52).
What are the key properties of 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide?
2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide has a molecular weight of 779.90 g/mol, XLogP of 4.02, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide is sourced from PubChem (CID 139371250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).