N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide

C34H29N3O4S — CID 56631879

IUPACN-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide
SMILESCOCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12
InChIInChI=1S/C34H29N3O4S/c1-40-18-17-36(22-25-8-5-15-35-21-25)33(38)30-20-29(34(39)37-16-13-27-14-19-42-32(27)31(30)37)26-9-11-28(12-10-26)41-23-24-6-3-2-4-7-24/h2-16,19-21H,17-18,22-23H2,1H3
InChIKeyXNHBTBONQLXBPW-UHFFFAOYSA-N
MW575.69 g/mol
LogP6.44
Rot. Bonds10

About N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide

N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide (PubChem CID 56631879) has the molecular formula C34H29N3O4S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide
PubChem CID56631879
Molecular FormulaC34H29N3O4S
Molecular Weight575.69 g/mol
Exact Mass575.19
IUPAC NameN-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide
SMILESCOCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12
InChIInChI=1S/C34H29N3O4S/c1-40-18-17-36(22-25-8-5-15-35-21-25)33(38)30-20-29(34(39)37-16-13-27-14-19-42-32(27)31(30)37)26-9-11-28(12-10-26)41-23-24-6-3-2-4-7-24/h2-16,19-21H,17-18,22-23H2,1H3
InChIKeyXNHBTBONQLXBPW-UHFFFAOYSA-N
XLogP6.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide (CID 56631879) is N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide is COCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)n2ccc3ccsc3c12.
What is the InChIKey of N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide?
The InChIKey is XNHBTBONQLXBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O4S/c1-40-18-17-36(22-25-8-5-15-35-21-25)33(38)30-20-29(34(39)37-16-13-27-14-19-42-32(27)31(30)37)26-9-11-28(12-10-26)41-23-24-6-3-2-4-7-24/h2-16,19-21H,17-18,22-23H2,1H3.
What are the key properties of N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide?
N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-7-oxo-8-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-a]quinolizine-10-carboxamide is sourced from PubChem (CID 56631879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).