5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C30H35N5O3Si — CID 162712880

IUPAC5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC[Si](C)(C)CCOCn1c(N2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)nc2ccccc21
InChIInChI=1S/C30H35N5O3Si/c1-39(2,3)17-16-37-20-35-26-7-5-4-6-25(26)32-30(35)34-15-13-21-8-9-23(18-22(21)19-34)38-27-12-14-31-29-24(27)10-11-28(36)33-29/h4-9,12,14,18H,10-11,13,15-17,19-20H2,1-3H3,(H,31,33,36)
InChIKeyMQHDVCABNQBKFQ-UHFFFAOYSA-N
MW541.73 g/mol
LogP5.98
Rot. Bonds8

About 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 162712880) has the molecular formula C30H35N5O3Si and a molecular weight of 541.73 g/mol. Its IUPAC name is 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID162712880
Molecular FormulaC30H35N5O3Si
Molecular Weight541.73 g/mol
Exact Mass541.25
IUPAC Name5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC[Si](C)(C)CCOCn1c(N2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)nc2ccccc21
InChIInChI=1S/C30H35N5O3Si/c1-39(2,3)17-16-37-20-35-26-7-5-4-6-25(26)32-30(35)34-15-13-21-8-9-23(18-22(21)19-34)38-27-12-14-31-29-24(27)10-11-28(36)33-29/h4-9,12,14,18H,10-11,13,15-17,19-20H2,1-3H3,(H,31,33,36)
InChIKeyMQHDVCABNQBKFQ-UHFFFAOYSA-N
XLogP5.98
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 162712880) is 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is C[Si](C)(C)CCOCn1c(N2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)nc2ccccc21.
What is the InChIKey of 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is MQHDVCABNQBKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3Si/c1-39(2,3)17-16-37-20-35-26-7-5-4-6-25(26)32-30(35)34-15-13-21-8-9-23(18-22(21)19-34)38-27-12-14-31-29-24(27)10-11-28(36)33-29/h4-9,12,14,18H,10-11,13,15-17,19-20H2,1-3H3,(H,31,33,36).
What are the key properties of 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 541.73 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 162712880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).