1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

C21H18N4O3 — CID 154837172

IUPAC1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C1NC(=O)N2CCN(C(=O)Nc3ccccc3C#Cc3ccccc3)CC12
InChIInChI=1S/C21H18N4O3/c26-19-18-14-24(12-13-25(18)21(28)23-19)20(27)22-17-9-5-4-8-16(17)11-10-15-6-2-1-3-7-15/h1-9,18H,12-14H2,(H,22,27)(H,23,26,28)
InChIKeyMIXKPVCOZZJWSC-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.85
Rot. Bonds1

About 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 154837172) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID154837172
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C1NC(=O)N2CCN(C(=O)Nc3ccccc3C#Cc3ccccc3)CC12
InChIInChI=1S/C21H18N4O3/c26-19-18-14-24(12-13-25(18)21(28)23-19)20(27)22-17-9-5-4-8-16(17)11-10-15-6-2-1-3-7-15/h1-9,18H,12-14H2,(H,22,27)(H,23,26,28)
InChIKeyMIXKPVCOZZJWSC-UHFFFAOYSA-N
XLogP1.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
CID 111566379
N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166419736
8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3856654
(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 11911549
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163125
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 79163303
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 79163308
(7S,9aR)-7,8-dimethyl-6,9-dioxo-N-phenyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56856309
2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 7135480
1,3-dioxo-2-(2-phenylethyl)-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 56659601
(8S,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668938
N-(2-cyanophenyl)-3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)azetidine-1-carboxamide
CID 24735773

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 154837172) is 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is O=C1NC(=O)N2CCN(C(=O)Nc3ccccc3C#Cc3ccccc3)CC12.
What is the InChIKey of 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is MIXKPVCOZZJWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-19-18-14-24(12-13-25(18)21(28)23-19)20(27)22-17-9-5-4-8-16(17)11-10-15-6-2-1-3-7-15/h1-9,18H,12-14H2,(H,22,27)(H,23,26,28).
What are the key properties of 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-N-[2-(2-phenylethynyl)phenyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 154837172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).