2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C26H26N2O5 — CID 136878070

IUPAC2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCOc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c1
InChIInChI=1S/C26H26N2O5/c1-15-8-10-22(29)18(12-15)20-14-21-17-6-5-7-24(32-4)25(17)33-26(28(21)27-20)19-13-16(30-2)9-11-23(19)31-3/h5-13,21,26,29H,14H2,1-4H3/t21-,26+/m1/s1
InChIKeyWONHHMLATAJLGC-RLWLMLJZSA-N
MW446.50 g/mol
LogP4.97
Rot. Bonds5

About 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136878070) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
PubChem CID136878070
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
SMILESCOc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c1
InChIInChI=1S/C26H26N2O5/c1-15-8-10-22(29)18(12-15)20-14-21-17-6-5-7-24(32-4)25(17)33-26(28(21)27-20)19-13-16(30-2)9-11-23(19)31-3/h5-13,21,26,29H,14H2,1-4H3/t21-,26+/m1/s1
InChIKeyWONHHMLATAJLGC-RLWLMLJZSA-N
XLogP4.97
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

2-[(5S,10bR)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878066
2-[5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686146
2-[(5S,10bS)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136878141
2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 135686201
2-[5-(2-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 135686199
2-[(5S,10bS)-7-methoxy-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857110
2-[(5R,10bS)-5-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878077
2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 135901381
2-[5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 135760521
2-[(5S,10bS)-7-methoxy-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136792359
2-[(5S,10bS)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136857089
2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753572

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The IUPAC name of 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136878070) is 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.
What is the SMILES notation for 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The canonical SMILES for 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is COc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c1.
What is the InChIKey of 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
The InChIKey is WONHHMLATAJLGC-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-15-8-10-22(29)18(12-15)20-14-21-17-6-5-7-24(32-4)25(17)33-26(28(21)27-20)19-13-16(30-2)9-11-23(19)31-3/h5-13,21,26,29H,14H2,1-4H3/t21-,26+/m1/s1.
What are the key properties of 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 446.50 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136878070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).