N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide

C39H48ClN3O7Si — CID 123676597

IUPACN-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide
SMILESCOc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C(=O)NCC24CCN(CC2)C4)cn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C39H48ClN3O7Si/c1-46-29-10-6-27(7-11-29)22-49-33-20-32-34(35(40)37(33)50-23-28-8-12-30(47-2)13-9-28)36(44)31(21-43(32)26-48-18-19-51(3,4)5)38(45)41-24-39-14-16-42(25-39)17-15-39/h6-13,20-21H,14-19,22-26H2,1-5H3,(H,41,45)
InChIKeyASICAPPDPOZRLY-UHFFFAOYSA-N
MW734.37 g/mol
LogP6.97
Rot. Bonds16

About N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide

N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide (PubChem CID 123676597) has the molecular formula C39H48ClN3O7Si and a molecular weight of 734.37 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide
PubChem CID123676597
Molecular FormulaC39H48ClN3O7Si
Molecular Weight734.37 g/mol
Exact Mass733.30
IUPAC NameN-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide
SMILESCOc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C(=O)NCC24CCN(CC2)C4)cn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C39H48ClN3O7Si/c1-46-29-10-6-27(7-11-29)22-49-33-20-32-34(35(40)37(33)50-23-28-8-12-30(47-2)13-9-28)36(44)31(21-43(32)26-48-18-19-51(3,4)5)38(45)41-24-39-14-16-42(25-39)17-15-39/h6-13,20-21H,14-19,22-26H2,1-5H3,(H,41,45)
InChIKeyASICAPPDPOZRLY-UHFFFAOYSA-N
XLogP6.97
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.37
LogP ≤ 56.97
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 N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide (CID 123676597) is N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide is COc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C(=O)NCC24CCN(CC2)C4)cn3COCC[Si](C)(C)C)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide?
The InChIKey is ASICAPPDPOZRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN3O7Si/c1-46-29-10-6-27(7-11-29)22-49-33-20-32-34(35(40)37(33)50-23-28-8-12-30(47-2)13-9-28)36(44)31(21-43(32)26-48-18-19-51(3,4)5)38(45)41-24-39-14-16-42(25-39)17-15-39/h6-13,20-21H,14-19,22-26H2,1-5H3,(H,41,45).
What are the key properties of N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide?
N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide has a molecular weight of 734.37 g/mol, XLogP of 6.97, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide is sourced from PubChem (CID 123676597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).