(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

C21H26N6O3 — CID 175095431

IUPAC(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
SMILESCC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@]1(C#N)CCCC21
InChIInChI=1S/C21H26N6O3/c1-20(2,3)15(11-28)24-19(29)17-13-9-21(12-22)6-4-5-14(21)18(13)27(25-17)16-10-26(30)8-7-23-16/h7-8,10,14-15,28H,4-6,9,11H2,1-3H3,(H,24,29)/t14?,15?,21-/m1/s1
InChIKeyUEEIXQQXBKTPTC-ZGDBYOLNSA-N
MW410.48 g/mol
LogP1.37
Rot. Bonds4

About (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

(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 (PubChem CID 175095431) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175095431
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(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
SMILESCC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@]1(C#N)CCCC21
InChIInChI=1S/C21H26N6O3/c1-20(2,3)15(11-28)24-19(29)17-13-9-21(12-22)6-4-5-14(21)18(13)27(25-17)16-10-26(30)8-7-23-16/h7-8,10,14-15,28H,4-6,9,11H2,1-3H3,(H,24,29)/t14?,15?,21-/m1/s1
InChIKeyUEEIXQQXBKTPTC-ZGDBYOLNSA-N
XLogP1.37
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
(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
(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
(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
(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)-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
(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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@]1(C#N)CCCC21.
What is the InChIKey of (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?
The InChIKey is UEEIXQQXBKTPTC-ZGDBYOLNSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-20(2,3)15(11-28)24-19(29)17-13-9-21(12-22)6-4-5-14(21)18(13)27(25-17)16-10-26(30)8-7-23-16/h7-8,10,14-15,28H,4-6,9,11H2,1-3H3,(H,24,29)/t14?,15?,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.48 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175095431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).