N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C21H20N6O3 — CID 75600493

IUPACN-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCNC(=O)C(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21)c1ccccc1
InChIInChI=1S/C21H20N6O3/c1-22-20(28)17(12-5-3-2-4-6-12)24-21(29)18-15-10-13-9-14(13)19(15)27(25-18)16-11-26(30)8-7-23-16/h2-8,11,13-14,17H,9-10H2,1H3,(H,22,28)(H,24,29)
InChIKeySPIKZZOCMBRDFN-UHFFFAOYSA-N
MW404.43 g/mol
LogP0.78
Rot. Bonds5

About N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 75600493) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID75600493
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCNC(=O)C(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21)c1ccccc1
InChIInChI=1S/C21H20N6O3/c1-22-20(28)17(12-5-3-2-4-6-12)24-21(29)18-15-10-13-9-14(13)19(15)27(25-18)16-11-26(30)8-7-23-16/h2-8,11,13-14,17H,9-10H2,1H3,(H,22,28)(H,24,29)
InChIKeySPIKZZOCMBRDFN-UHFFFAOYSA-N
XLogP0.78
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 175888580
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600204
(4aS,7aS)-N-(2-hydroxy-1-phenylethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-4,4a,5,6,7,7a-hexahydropentaleno[2,1-d]pyrazole-3-carboxamide
CID 175106290
(2S,4S)-9-(4-oxidopyrazin-4-ium-2-yl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123698303
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-10-(4-oxidopyrazin-4-ium-2-yl)-9,10-diazatricyclo[5.3.0.02,5]deca-1(7),8-diene-8-carboxamide
CID 175104755
(2S,4S)-9-(4-chloro-2-pyridinyl)-N-[(2R)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123546194
(2R,4R)-9-(4-chloro-2-pyridinyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123245770
9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600427
(2R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 140592512
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-hydroxy-2-phenylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123227196
(2R,4R)-9-(2-chloro-4-pyridinyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123313365
9-(5-chloro-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600401

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 75600493) is N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CNC(=O)C(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21)c1ccccc1.
What is the InChIKey of N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is SPIKZZOCMBRDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-22-20(28)17(12-5-3-2-4-6-12)24-21(29)18-15-10-13-9-14(13)19(15)27(25-18)16-11-26(30)8-7-23-16/h2-8,11,13-14,17H,9-10H2,1H3,(H,22,28)(H,24,29).
What are the key properties of N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)-2-oxo-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 75600493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).