N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide

C26H31N3O4 — CID 646367

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C26H31N3O4/c1-18-6-8-22-20(14-18)16-21(25(30)27-22)17-29(26(31)28-11-4-5-12-28)13-10-19-7-9-23(32-2)24(15-19)33-3/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,27,30)
InChIKeyPLBKNWPQSUZKOF-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 646367) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID646367
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C26H31N3O4/c1-18-6-8-22-20(14-18)16-21(25(30)27-22)17-29(26(31)28-11-4-5-12-28)13-10-19-7-9-23(32-2)24(15-19)33-3/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,27,30)
InChIKeyPLBKNWPQSUZKOF-UHFFFAOYSA-N
XLogP4.11
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide (CID 646367) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide is COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)N2CCCC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is PLBKNWPQSUZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-6-8-22-20(14-18)16-21(25(30)27-22)17-29(26(31)28-11-4-5-12-28)13-10-19-7-9-23(32-2)24(15-19)33-3/h6-9,14-16H,4-5,10-13,17H2,1-3H3,(H,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 646367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).