(5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

C22H30N2O3 — CID 98586907

IUPAC(5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cccc(C[C@@]2(CCC(=O)N3C[C@H]4CCC[C@H]3C4)CCC(=O)N2)c1
InChIInChI=1S/C22H30N2O3/c1-27-19-7-3-4-16(13-19)14-22(10-8-20(25)23-22)11-9-21(26)24-15-17-5-2-6-18(24)12-17/h3-4,7,13,17-18H,2,5-6,8-12,14-15H2,1H3,(H,23,25)/t17-,18-,22-/m0/s1
InChIKeyFQFSOLQYWWLRGM-SPEDKVCISA-N
MW370.49 g/mol
LogP3.07
Rot. Bonds6

About (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

(5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 98586907) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID98586907
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cccc(C[C@@]2(CCC(=O)N3C[C@H]4CCC[C@H]3C4)CCC(=O)N2)c1
InChIInChI=1S/C22H30N2O3/c1-27-19-7-3-4-16(13-19)14-22(10-8-20(25)23-22)11-9-21(26)24-15-17-5-2-6-18(24)12-17/h3-4,7,13,17-18H,2,5-6,8-12,14-15H2,1H3,(H,23,25)/t17-,18-,22-/m0/s1
InChIKeyFQFSOLQYWWLRGM-SPEDKVCISA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-[3-[(1R,5R)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 98336017
N-(3,3-diphenylpropyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42424462
5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 45172145
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42321392
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 126466483
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45235007
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594
1-[(3-methoxyphenyl)methyl]-4-[3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 26322037
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 126462141
3-[(2R)-2-benzyl-5-oxopyrrolidin-2-yl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
CID 125156631

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one (CID 98586907) is (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cccc(C[C@@]2(CCC(=O)N3C[C@H]4CCC[C@H]3C4)CCC(=O)N2)c1.
What is the InChIKey of (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is FQFSOLQYWWLRGM-SPEDKVCISA-N. The full InChI is InChI=1S/C22H30N2O3/c1-27-19-7-3-4-16(13-19)14-22(10-8-20(25)23-22)11-9-21(26)24-15-17-5-2-6-18(24)12-17/h3-4,7,13,17-18H,2,5-6,8-12,14-15H2,1H3,(H,23,25)/t17-,18-,22-/m0/s1.
What are the key properties of (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one?
(5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 370.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[(1S,5S)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 98586907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).