(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide

C21H20N4O2 — CID 134412517

IUPAC(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccc3cccnc3n2)cc1
InChIInChI=1S/C21H20N4O2/c1-13-5-7-14(8-6-13)16-12-25(2)21(27)18(16)20(26)24-17-10-9-15-4-3-11-22-19(15)23-17/h3-11,16,18H,12H2,1-2H3,(H,22,23,24,26)/t16-,18+/m1/s1
InChIKeyIJVKAUZLFIJVAR-AEFFLSMTSA-N
MW360.42 g/mol
LogP2.75
Rot. Bonds3

About (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide

(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412517) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134412517
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccc3cccnc3n2)cc1
InChIInChI=1S/C21H20N4O2/c1-13-5-7-14(8-6-13)16-12-25(2)21(27)18(16)20(26)24-17-10-9-15-4-3-11-22-19(15)23-17/h3-11,16,18H,12H2,1-2H3,(H,22,23,24,26)/t16-,18+/m1/s1
InChIKeyIJVKAUZLFIJVAR-AEFFLSMTSA-N
XLogP2.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide (CID 134412517) is (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide is Cc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccc3cccnc3n2)cc1.
What is the InChIKey of (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is IJVKAUZLFIJVAR-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-5-7-14(8-6-13)16-12-25(2)21(27)18(16)20(26)24-17-10-9-15-4-3-11-22-19(15)23-17/h3-11,16,18H,12H2,1-2H3,(H,22,23,24,26)/t16-,18+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methyl-4-(4-methylphenyl)-N-(1,8-naphthyridin-2-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).