3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C30H31N3O3S — CID 42485035

IUPAC3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCOc1cccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)ccc3nc2-c2cccs2)c1
InChIInChI=1S/C30H31N3O3S/c1-21-11-12-26-23(17-21)18-24(29(31-26)27-9-5-16-37-27)20-33(15-6-14-32-13-4-10-28(32)34)30(35)22-7-3-8-25(19-22)36-2/h3,5,7-9,11-12,16-19H,4,6,10,13-15,20H2,1-2H3
InChIKeyMKNQHVFELKLAFF-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.94
Rot. Bonds9

About 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 42485035) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID42485035
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCOc1cccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)ccc3nc2-c2cccs2)c1
InChIInChI=1S/C30H31N3O3S/c1-21-11-12-26-23(17-21)18-24(29(31-26)27-9-5-16-37-27)20-33(15-6-14-32-13-4-10-28(32)34)30(35)22-7-3-8-25(19-22)36-2/h3,5,7-9,11-12,16-19H,4,6,10,13-15,20H2,1-2H3
InChIKeyMKNQHVFELKLAFF-UHFFFAOYSA-N
XLogP5.94
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 42485035) is 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is COc1cccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)ccc3nc2-c2cccs2)c1.
What is the InChIKey of 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is MKNQHVFELKLAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-21-11-12-26-23(17-21)18-24(29(31-26)27-9-5-16-37-27)20-33(15-6-14-32-13-4-10-28(32)34)30(35)22-7-3-8-25(19-22)36-2/h3,5,7-9,11-12,16-19H,4,6,10,13-15,20H2,1-2H3.
What are the key properties of 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 513.66 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(6-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 42485035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).