(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one

C28H32N2O3 — CID 169259692

IUPAC(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@@H](N(Cc3ccccc3)Cc3ccccc3)[C@H](C)C2=O)c(OC)c1
InChIInChI=1S/C28H32N2O3/c1-21-26(20-30(28(21)31)19-24-14-15-25(32-2)16-27(24)33-3)29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-16,21,26H,17-20H2,1-3H3/t21-,26+/m0/s1
InChIKeyBDPRLRLRQKOPFR-HFZDXXHNSA-N
MW444.58 g/mol
LogP4.75
Rot. Bonds9

About (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one

(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one (PubChem CID 169259692) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
PubChem CID169259692
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@@H](N(Cc3ccccc3)Cc3ccccc3)[C@H](C)C2=O)c(OC)c1
InChIInChI=1S/C28H32N2O3/c1-21-26(20-30(28(21)31)19-24-14-15-25(32-2)16-27(24)33-3)29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-16,21,26H,17-20H2,1-3H3/t21-,26+/m0/s1
InChIKeyBDPRLRLRQKOPFR-HFZDXXHNSA-N
XLogP4.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916057
(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 101255253
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 170340198
(4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-3,4-dihydropyridin-2-one
CID 102049603
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one (CID 169259692) is (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one is COc1ccc(CN2C[C@@H](N(Cc3ccccc3)Cc3ccccc3)[C@H](C)C2=O)c(OC)c1.
What is the InChIKey of (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
The InChIKey is BDPRLRLRQKOPFR-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-21-26(20-30(28(21)31)19-24-14-15-25(32-2)16-27(24)33-3)29(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-16,21,26H,17-20H2,1-3H3/t21-,26+/m0/s1.
What are the key properties of (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one?
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one has a molecular weight of 444.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 169259692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).