(3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one

C18H16N4O2 — CID 97081448

IUPAC(3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2c[nH]c3ncccc23)[C@H]1c1ccccc1
InChIInChI=1S/C18H16N4O2/c23-17-15(12-5-2-1-3-6-12)22(10-9-20-17)18(24)14-11-21-16-13(14)7-4-8-19-16/h1-8,11,15H,9-10H2,(H,19,21)(H,20,23)/t15-/m0/s1
InChIKeySIUMHTSRVYKXKC-HNNXBMFYSA-N
MW320.35 g/mol
LogP1.88
Rot. Bonds2

About (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one

(3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one (PubChem CID 97081448) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one
PubChem CID97081448
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2c[nH]c3ncccc23)[C@H]1c1ccccc1
InChIInChI=1S/C18H16N4O2/c23-17-15(12-5-2-1-3-6-12)22(10-9-20-17)18(24)14-11-21-16-13(14)7-4-8-19-16/h1-8,11,15H,9-10H2,(H,19,21)(H,20,23)/t15-/m0/s1
InChIKeySIUMHTSRVYKXKC-HNNXBMFYSA-N
XLogP1.88
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 97081773
(3R)-4-(3-fluoropyridine-4-carbonyl)-3-phenylpiperazin-2-one
CID 97014985
4-(2-bromobenzoyl)-3-phenylpiperazin-2-one
CID 110419857
3-[(2R)-3-oxo-2-phenylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 97081449
3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 71934806
4-(2-fluorobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428490
(4-aminopiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474946
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 120743356
1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474945
2-methyl-6-[(2R)-3-oxo-2-phenylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 95152464
4-(3,4-dimethoxybenzoyl)-3-phenylpiperazin-2-one
CID 110644585
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one?
The IUPAC name of (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one (CID 97081448) is (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one?
The canonical SMILES for (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one is O=C1NCCN(C(=O)c2c[nH]c3ncccc23)[C@H]1c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one?
The InChIKey is SIUMHTSRVYKXKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-17-15(12-5-2-1-3-6-12)22(10-9-20-17)18(24)14-11-21-16-13(14)7-4-8-19-16/h1-8,11,15H,9-10H2,(H,19,21)(H,20,23)/t15-/m0/s1.
What are the key properties of (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one?
(3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one has a molecular weight of 320.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 97081448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).