(3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C20H26N4O2 — CID 97143684

IUPAC(3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCCn1cncc1CNC(=O)[C@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C20H26N4O2/c1-4-23-13-21-10-18(23)11-22-20(26)16-9-19(25)24(12-16)17-7-5-15(6-8-17)14(2)3/h5-8,10,13-14,16H,4,9,11-12H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyOKCZCDFTIMCUQV-INIZCTEOSA-N
MW354.45 g/mol
LogP2.70
Rot. Bonds6

About (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

(3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 97143684) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID97143684
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCCn1cncc1CNC(=O)[C@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C20H26N4O2/c1-4-23-13-21-10-18(23)11-22-20(26)16-9-19(25)24(12-16)17-7-5-15(6-8-17)14(2)3/h5-8,10,13-14,16H,4,9,11-12H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyOKCZCDFTIMCUQV-INIZCTEOSA-N
XLogP2.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-cyclopropylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 72934168
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93018322
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 93018332
(3R)-5-oxo-1-(4-propan-2-ylphenyl)-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 93018331
N-[(4-fluorophenyl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42881995
(3S)-N-(2-ethylsulfonylethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97156120
(3S)-5-oxo-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97116016
(3S)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97155019
(3R)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 97144047
(3S)-N-(3-methoxypropyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018312
N-(3-methoxypropyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46109954
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113186675

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 97143684) is (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CCn1cncc1CNC(=O)[C@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1.
What is the InChIKey of (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is OKCZCDFTIMCUQV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-23-13-21-10-18(23)11-22-20(26)16-9-19(25)24(12-16)17-7-5-15(6-8-17)14(2)3/h5-8,10,13-14,16H,4,9,11-12H2,1-3H3,(H,22,26)/t16-/m0/s1.
What are the key properties of (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
(3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-ethylimidazol-4-yl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97143684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).