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

C40H50FN7O6 — CID 156707650

IUPAC1-[[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
SMILESCNC(=O)N(CCC=O)Cc1cccn(CCN2CCC(OC3CCN(Cc4c(F)cc(-c5cn(C)c(=O)c6cnccc56)cc4OC)CC3)CC2)c1=O
InChIInChI=1S/C40H50FN7O6/c1-42-40(52)48(14-5-21-49)25-28-6-4-13-47(38(28)50)20-19-45-15-8-30(9-16-45)54-31-10-17-46(18-11-31)27-35-36(41)22-29(23-37(35)53-3)34-26-44(2)39(51)33-24-43-12-7-32(33)34/h4,6-7,12-13,21-24,26,30-31H,5,8-11,14-20,25,27H2,1-3H3,(H,42,52)
InChIKeyWKASYQNMSJENPB-UHFFFAOYSA-N
MW743.88 g/mol
LogP3.79
Rot. Bonds14

About 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

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 (PubChem CID 156707650) has the molecular formula C40H50FN7O6 and a molecular weight of 743.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID156707650
Molecular FormulaC40H50FN7O6
Molecular Weight743.88 g/mol
Exact Mass743.38
IUPAC Name1-[[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
SMILESCNC(=O)N(CCC=O)Cc1cccn(CCN2CCC(OC3CCN(Cc4c(F)cc(-c5cn(C)c(=O)c6cnccc56)cc4OC)CC3)CC2)c1=O
InChIInChI=1S/C40H50FN7O6/c1-42-40(52)48(14-5-21-49)25-28-6-4-13-47(38(28)50)20-19-45-15-8-30(9-16-45)54-31-10-17-46(18-11-31)27-35-36(41)22-29(23-37(35)53-3)34-26-44(2)39(51)33-24-43-12-7-32(33)34/h4,6-7,12-13,21-24,26,30-31H,5,8-11,14-20,25,27H2,1-3H3,(H,42,52)
InChIKeyWKASYQNMSJENPB-UHFFFAOYSA-N
XLogP3.79
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 139373794
4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672442
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 167116914
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 154672640
3-[4-[1-[2-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 167379564
4-[3,5-dimethoxy-4-(2-piperazin-1-ylethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 168729664
4-[3,5-dimethoxy-4-[[2-(methylaminomethyl)azetidin-1-yl]methyl]phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 155026850
1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-N-[1-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 163505840
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
4-[3-chloro-4-[(3-fluoro-4-methyl-3-phosphanylpiperidin-1-yl)methyl]-5-methoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 169241818
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one;ethane
CID 176971634
3-[[4-[4-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methylphenyl]methyl]piperidine-2,6-dione
CID 164986723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N(CCC=O)Cc1cccn(CCN2CCC(OC3CCN(Cc4c(F)cc(-c5cn(C)c(=O)c6cnccc56)cc4OC)CC3)CC2)c1=O.
What is the InChIKey of 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?
The InChIKey is WKASYQNMSJENPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50FN7O6/c1-42-40(52)48(14-5-21-49)25-28-6-4-13-47(38(28)50)20-19-45-15-8-30(9-16-45)54-31-10-17-46(18-11-31)27-35-36(41)22-29(23-37(35)53-3)34-26-44(2)39(51)33-24-43-12-7-32(33)34/h4,6-7,12-13,21-24,26,30-31H,5,8-11,14-20,25,27H2,1-3H3,(H,42,52).
What are the key properties of 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?
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 has a molecular weight of 743.88 g/mol, XLogP of 3.79, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156707650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).