(2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C22H30N6O3 — CID 123736137

IUPAC(2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H](NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]21)C(C)(C)C
InChIInChI=1S/C22H30N6O3/c1-21(2,3)18(20(30)25-22(4,5)6)24-19(29)16-14-10-12-9-13(12)17(14)28(26-16)15-11-27(31)8-7-23-15/h7-8,11-13,18H,9-10H2,1-6H3,(H,24,29)(H,25,30)/t12-,13-,18-/m1/s1
InChIKeyNLAUCKQJVQYIJA-SNUQEOBHSA-N
MW426.52 g/mol
LogP1.62
Rot. Bonds4

About (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123736137) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-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 Name(2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123736137
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name(2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H](NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]21)C(C)(C)C
InChIInChI=1S/C22H30N6O3/c1-21(2,3)18(20(30)25-22(4,5)6)24-19(29)16-14-10-12-9-13(12)17(14)28(26-16)15-11-27(31)8-7-23-15/h7-8,11-13,18H,9-10H2,1-6H3,(H,24,29)(H,25,30)/t12-,13-,18-/m1/s1
InChIKeyNLAUCKQJVQYIJA-SNUQEOBHSA-N
XLogP1.62
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.62
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'}

Analyze (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
N-tert-butyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600426
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
(2S,4S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030838
(4aR,7aR)-5,5-difluoro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-1-(4-oxidopyrazin-4-ium-2-yl)-4a,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxamide
CID 175097513
(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
(2R,4R)-9-(2,4-difluorophenyl)-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123684385
(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)-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
(4aS)-4a-cyano-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxamide
CID 175095431

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-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 (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123736137) is (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-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 (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-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 (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(C)NC(=O)[C@@H](NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]21)C(C)(C)C.
What is the InChIKey of (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-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 NLAUCKQJVQYIJA-SNUQEOBHSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-21(2,3)18(20(30)25-22(4,5)6)24-19(29)16-14-10-12-9-13(12)17(14)28(26-16)15-11-27(31)8-7-23-15/h7-8,11-13,18H,9-10H2,1-6H3,(H,24,29)(H,25,30)/t12-,13-,18-/m1/s1.
What are the key properties of (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-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 426.52 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-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 123736137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).