(2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

C23H30N4O4 — CID 96522892

IUPAC(2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@@H](C)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C23H30N4O4/c1-4-9-24-22(29)17(2)25-10-12-26(13-11-25)23(30)19-14-21(28)27(16-19)15-18-5-7-20(31-3)8-6-18/h1,5-8,17,19H,9-16H2,2-3H3,(H,24,29)/t17-,19+/m1/s1
InChIKeyOZSAUPAUOVBCMS-MJGOQNOKSA-N
MW426.52 g/mol
LogP0.33
Rot. Bonds7

About (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide

(2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (PubChem CID 96522892) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
PubChem CID96522892
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@@H](C)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C23H30N4O4/c1-4-9-24-22(29)17(2)25-10-12-26(13-11-25)23(30)19-14-21(28)27(16-19)15-18-5-7-20(31-3)8-6-18/h1,5-8,17,19H,9-16H2,2-3H3,(H,24,29)/t17-,19+/m1/s1
InChIKeyOZSAUPAUOVBCMS-MJGOQNOKSA-N
XLogP0.33
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119564011
1-[(4-methoxyphenyl)methyl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24720670
1-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997864
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 119625408
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 119413472
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
(3R)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 97351337
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
methyl 2-[[(3R)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 95293242
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 119437706
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide (CID 96522892) is (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@@H](C)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1.
What is the InChIKey of (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
The InChIKey is OZSAUPAUOVBCMS-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-9-24-22(29)17(2)25-10-12-26(13-11-25)23(30)19-14-21(28)27(16-19)15-18-5-7-20(31-3)8-6-18/h1,5-8,17,19H,9-16H2,2-3H3,(H,24,29)/t17-,19+/m1/s1.
What are the key properties of (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide?
(2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide has a molecular weight of 426.52 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 96522892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).