N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide

C21H27N5O3 — CID 175350763

IUPACN-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC13CCCC21C3
InChIInChI=1S/C21H27N5O3/c1-19(2,3)14(11-27)23-18(28)16-13-9-20-5-4-6-21(20,12-20)17(13)26(24-16)15-10-25(29)8-7-22-15/h7-8,10,14,27H,4-6,9,11-12H2,1-3H3,(H,23,28)
InChIKeyNVBOYGBCLUJDLW-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.41
Rot. Bonds4

About N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide

N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide (PubChem CID 175350763) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
PubChem CID175350763
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
SMILESCC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC13CCCC21C3
InChIInChI=1S/C21H27N5O3/c1-19(2,3)14(11-27)23-18(28)16-13-9-20-5-4-6-21(20,12-20)17(13)26(24-16)15-10-25(29)8-7-22-15/h7-8,10,14,27H,4-6,9,11-12H2,1-3H3,(H,23,28)
InChIKeyNVBOYGBCLUJDLW-UHFFFAOYSA-N
XLogP1.41
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.41
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 N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-pyrazin-2-yl-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide
CID 156694058
(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
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
(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
(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
(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
(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
(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
methyl 4a-(difluoromethyl)-1-(4-oxidopyrazin-4-ium-2-yl)-5,6,7,7a-tetrahydro-4H-pentaleno[2,1-d]pyrazole-3-carboxylate
CID 156694126
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide (CID 175350763) is N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide is CC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC13CCCC21C3.
What is the InChIKey of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
The InChIKey is NVBOYGBCLUJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-19(2,3)14(11-27)23-18(28)16-13-9-20-5-4-6-21(20,12-20)17(13)26(24-16)15-10-25(29)8-7-22-15/h7-8,10,14,27H,4-6,9,11-12H2,1-3H3,(H,23,28).
What are the key properties of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide?
N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(4-oxidopyrazin-4-ium-2-yl)-3,4-diazatetracyclo[6.3.1.01,8.02,6]dodeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 175350763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).