1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide

C45H55N7O8 — CID 154672694

IUPAC1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCCCCCCCN(C)C(=O)C3CN(Cc4c(OC)cc(-c5cn(C)c(=O)c6cnccc56)cc4OC)C3)c2C1=O
InChIInChI=1S/C45H55N7O8/c1-46-41(54)37(16-13-21-53)52-44(57)32-14-12-15-36(40(32)45(52)58)48-18-10-8-6-7-9-11-20-49(2)42(55)30-25-51(26-30)28-35-38(59-4)22-29(23-39(35)60-5)34-27-50(3)43(56)33-24-47-19-17-31(33)34/h12,14-15,17,19,21-24,27,30,37,48H,6-11,13,16,18,20,25-26,28H2,1-5H3,(H,46,54)
InChIKeyXOMVQUNRMZAFHH-UHFFFAOYSA-N
MW821.98 g/mol
LogP4.65
Rot. Bonds21

About 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide

1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide (PubChem CID 154672694) has the molecular formula C45H55N7O8 and a molecular weight of 821.98 g/mol. Its IUPAC name is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide
PubChem CID154672694
Molecular FormulaC45H55N7O8
Molecular Weight821.98 g/mol
Exact Mass821.41
IUPAC Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCCCCCCCN(C)C(=O)C3CN(Cc4c(OC)cc(-c5cn(C)c(=O)c6cnccc56)cc4OC)C3)c2C1=O
InChIInChI=1S/C45H55N7O8/c1-46-41(54)37(16-13-21-53)52-44(57)32-14-12-15-36(40(32)45(52)58)48-18-10-8-6-7-9-11-20-49(2)42(55)30-25-51(26-30)28-35-38(59-4)22-29(23-39(35)60-5)34-27-50(3)43(56)33-24-47-19-17-31(33)34/h12,14-15,17,19,21-24,27,30,37,48H,6-11,13,16,18,20,25-26,28H2,1-5H3,(H,46,54)
InChIKeyXOMVQUNRMZAFHH-UHFFFAOYSA-N
XLogP4.65
TPSA172.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.98
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide with MolForge

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Related Compounds

5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-7-methyl-N-[2-[methyl-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]amino]ethyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 155037748
3-amino-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide
CID 154672148
2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 155044614
(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-2-carboxamide
CID 154672082
tert-butyl N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]carbamate
CID 139373686
3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154672348
4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672141
4-(8-aminooctylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-[2-[(dimethylamino)methyl]-3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]acetic acid;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 160518776
2-[1,3-dioxo-4-[2-(2-propoxyethoxy)ethylamino]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155484544
2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-N-methylacetamide
CID 139373663
1-[[1-[2-[4-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]-2-oxo-3-pyridinyl]methyl]-3-methyl-1-(3-oxopropyl)urea
CID 156707650
4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672442

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
The IUPAC name of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide (CID 154672694) is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide is CNC(=O)C(CCC=O)N1C(=O)c2cccc(NCCCCCCCCN(C)C(=O)C3CN(Cc4c(OC)cc(-c5cn(C)c(=O)c6cnccc56)cc4OC)C3)c2C1=O.
What is the InChIKey of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
The InChIKey is XOMVQUNRMZAFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O8/c1-46-41(54)37(16-13-21-53)52-44(57)32-14-12-15-36(40(32)45(52)58)48-18-10-8-6-7-9-11-20-49(2)42(55)30-25-51(26-30)28-35-38(59-4)22-29(23-39(35)60-5)34-27-50(3)43(56)33-24-47-19-17-31(33)34/h12,14-15,17,19,21-24,27,30,37,48H,6-11,13,16,18,20,25-26,28H2,1-5H3,(H,46,54).
What are the key properties of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide?
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide has a molecular weight of 821.98 g/mol, XLogP of 4.65, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methyl-N-[8-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide is sourced from PubChem (CID 154672694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).