1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C27H30N4O2 — CID 78792687

IUPAC1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCCC(C)c1ccccc1N1CC(C(=O)N(Cc2ccncc2)Cc2cccnc2)CC1=O
InChIInChI=1S/C27H30N4O2/c1-3-20(2)24-8-4-5-9-25(24)31-19-23(15-26(31)32)27(33)30(17-21-10-13-28-14-11-21)18-22-7-6-12-29-16-22/h4-14,16,20,23H,3,15,17-19H2,1-2H3
InChIKeyBVFNYMATYKLCLU-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.57
Rot. Bonds8

About 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 78792687) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID78792687
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCCC(C)c1ccccc1N1CC(C(=O)N(Cc2ccncc2)Cc2cccnc2)CC1=O
InChIInChI=1S/C27H30N4O2/c1-3-20(2)24-8-4-5-9-25(24)31-19-23(15-26(31)32)27(33)30(17-21-10-13-28-14-11-21)18-22-7-6-12-29-16-22/h4-14,16,20,23H,3,15,17-19H2,1-2H3
InChIKeyBVFNYMATYKLCLU-UHFFFAOYSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-(2-butan-2-ylphenyl)-N-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 78770732
1-benzyl-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 78792740
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119232628
1-(2-butan-2-ylphenyl)-N-(1-hydroxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78856916
N-benzyl-5-oxo-N-propan-2-yl-1-pyridin-3-ylpyrrolidine-3-carboxamide
CID 110684524
N-benzyl-N-ethyl-5-oxo-1-quinolin-8-ylpyrrolidine-3-carboxamide
CID 113190542
1-(2-butan-2-ylphenyl)-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 111561327
(3S)-1-[2-[(2R)-butan-2-yl]phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 27536786
4-(4-benzoylpiperazine-1-carbonyl)-1-(2-butan-2-ylphenyl)pyrrolidin-2-one
CID 47004549
methyl 2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 55343911
(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908667

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 78792687) is 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is CCC(C)c1ccccc1N1CC(C(=O)N(Cc2ccncc2)Cc2cccnc2)CC1=O.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is BVFNYMATYKLCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-3-20(2)24-8-4-5-9-25(24)31-19-23(15-26(31)32)27(33)30(17-21-10-13-28-14-11-21)18-22-7-6-12-29-16-22/h4-14,16,20,23H,3,15,17-19H2,1-2H3.
What are the key properties of 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 78792687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).