(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide

C26H31N3O3 — CID 100742411

IUPAC(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESCOc1ccc([C@H](CNC(=O)[C@H](C)n2ccc3ccccc3c2=O)N2CCCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-19(29-17-14-20-8-4-5-9-23(20)26(29)31)25(30)27-18-24(28-15-6-3-7-16-28)21-10-12-22(32-2)13-11-21/h4-5,8-14,17,19,24H,3,6-7,15-16,18H2,1-2H3,(H,27,30)/t19-,24-/m0/s1
InChIKeyXFVOTQLUMXBOJM-CYFREDJKSA-N
MW433.55 g/mol
LogP3.91
Rot. Bonds7

About (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide

(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide (PubChem CID 100742411) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide
PubChem CID100742411
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide
SMILESCOc1ccc([C@H](CNC(=O)[C@H](C)n2ccc3ccccc3c2=O)N2CCCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-19(29-17-14-20-8-4-5-9-23(20)26(29)31)25(30)27-18-24(28-15-6-3-7-16-28)21-10-12-22(32-2)13-11-21/h4-5,8-14,17,19,24H,3,6-7,15-16,18H2,1-2H3,(H,27,30)/t19-,24-/m0/s1
InChIKeyXFVOTQLUMXBOJM-CYFREDJKSA-N
XLogP3.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-naphthalen-1-ylurea
CID 17460329
3-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119829693
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide;hydrochloride
CID 52985345
(2R)-2-(2-chlorophenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 35345326
2-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 60615784
3-benzyl-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxophthalazine-1-carboxamide
CID 41094898
3-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829578
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
2-(azepan-1-yl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]propanamide
CID 111430562
(2R)-2-(3,4-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 35341970
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984976

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
The IUPAC name of (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide (CID 100742411) is (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
The canonical SMILES for (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide is COc1ccc([C@H](CNC(=O)[C@H](C)n2ccc3ccccc3c2=O)N2CCCCC2)cc1.
What is the InChIKey of (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
The InChIKey is XFVOTQLUMXBOJM-CYFREDJKSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19(29-17-14-20-8-4-5-9-23(20)26(29)31)25(30)27-18-24(28-15-6-3-7-16-28)21-10-12-22(32-2)13-11-21/h4-5,8-14,17,19,24H,3,6-7,15-16,18H2,1-2H3,(H,27,30)/t19-,24-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide?
(2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide has a molecular weight of 433.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(1-oxoisoquinolin-2-yl)propanamide is sourced from PubChem (CID 100742411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).