(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

C22H23N5O3 — CID 175106290

IUPAC(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
SMILESO=C(NC(CO)c1ccccc1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1CCC[C@H]21
InChIInChI=1S/C22H23N5O3/c28-13-18(14-5-2-1-3-6-14)24-22(29)20-17-11-15-7-4-8-16(15)21(17)27(25-20)19-12-26(30)10-9-23-19/h1-3,5-6,9-10,12,15-16,18,28H,4,7-8,11,13H2,(H,24,29)/t15-,16-,18?/m0/s1
InChIKeyRZTSXVHWPCOBIG-MZQXSQAVSA-N
MW405.46 g/mol
LogP1.80
Rot. Bonds5

About (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

(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 (PubChem CID 175106290) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175106290
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(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
SMILESO=C(NC(CO)c1ccccc1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1CCC[C@H]21
InChIInChI=1S/C22H23N5O3/c28-13-18(14-5-2-1-3-6-14)24-22(29)20-17-11-15-7-4-8-16(15)21(17)27(25-20)19-12-26(30)10-9-23-19/h1-3,5-6,9-10,12,15-16,18,28H,4,7-8,11,13H2,(H,24,29)/t15-,16-,18?/m0/s1
InChIKeyRZTSXVHWPCOBIG-MZQXSQAVSA-N
XLogP1.80
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.80
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

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-[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
(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-(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)-9-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-pyridin-4-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123593935
N-[(1R)-2-hydroxy-1-phenylethyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 91104300
(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
3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029789
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC(CO)c1ccccc1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1CCC[C@H]21.
What is the InChIKey of (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?
The InChIKey is RZTSXVHWPCOBIG-MZQXSQAVSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-13-18(14-5-2-1-3-6-14)24-22(29)20-17-11-15-7-4-8-16(15)21(17)27(25-20)19-12-26(30)10-9-23-19/h1-3,5-6,9-10,12,15-16,18,28H,4,7-8,11,13H2,(H,24,29)/t15-,16-,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175106290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).