5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C31H38N6O4Si — CID 162712877

IUPAC5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C3COc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)n2)n(C)n1
InChIInChI=1S/C31H38N6O4Si/c1-20-14-26(36(2)35-20)25-17-37(19-39-12-13-42(3,4)5)31(33-25)22-15-21-16-23(6-8-27(21)40-18-22)41-28-10-11-32-30-24(28)7-9-29(38)34-30/h6,8,10-11,14,16-17,22H,7,9,12-13,15,18-19H2,1-5H3,(H,32,34,38)
InChIKeyVMRRILSGFQUIIK-UHFFFAOYSA-N
MW586.77 g/mol
LogP5.70
Rot. Bonds9

About 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 162712877) has the molecular formula C31H38N6O4Si and a molecular weight of 586.77 g/mol. Its IUPAC name is 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID162712877
Molecular FormulaC31H38N6O4Si
Molecular Weight586.77 g/mol
Exact Mass586.27
IUPAC Name5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1cc(-c2cn(COCC[Si](C)(C)C)c(C3COc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)n2)n(C)n1
InChIInChI=1S/C31H38N6O4Si/c1-20-14-26(36(2)35-20)25-17-37(19-39-12-13-42(3,4)5)31(33-25)22-15-21-16-23(6-8-27(21)40-18-22)41-28-10-11-32-30-24(28)7-9-29(38)34-30/h6,8,10-11,14,16-17,22H,7,9,12-13,15,18-19H2,1-5H3,(H,32,34,38)
InChIKeyVMRRILSGFQUIIK-UHFFFAOYSA-N
XLogP5.70
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 162712877) is 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C3COc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4C3)n2)n(C)n1.
What is the InChIKey of 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is VMRRILSGFQUIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4Si/c1-20-14-26(36(2)35-20)25-17-37(19-39-12-13-42(3,4)5)31(33-25)22-15-21-16-23(6-8-27(21)40-18-22)41-28-10-11-32-30-24(28)7-9-29(38)34-30/h6,8,10-11,14,16-17,22H,7,9,12-13,15,18-19H2,1-5H3,(H,32,34,38).
What are the key properties of 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 586.77 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(2,5-dimethylpyrazol-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 162712877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).