(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C31H36N2O4 — CID 98343394

IUPAC(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1
InChIInChI=1S/C31H36N2O4/c1-4-5-6-7-10-19-36-24-16-13-22(14-17-24)31-33-27(25-11-8-9-12-28(25)37-31)21-26(32-33)23-15-18-29(34-2)30(20-23)35-3/h8-9,11-18,20,27,31H,4-7,10,19,21H2,1-3H3/t27-,31+/m1/s1
InChIKeyNULHACVIKMGIIJ-JOMNFKBKSA-N
MW500.64 g/mol
LogP7.30
Rot. Bonds11

About (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98343394) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98343394
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1
InChIInChI=1S/C31H36N2O4/c1-4-5-6-7-10-19-36-24-16-13-22(14-17-24)31-33-27(25-11-8-9-12-28(25)37-31)21-26(32-33)23-15-18-29(34-2)30(20-23)35-3/h8-9,11-18,20,27,31H,4-7,10,19,21H2,1-3H3/t27-,31+/m1/s1
InChIKeyNULHACVIKMGIIJ-JOMNFKBKSA-N
XLogP7.30
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S,10bS)-5-(4-butoxyphenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830853
(5S,10bS)-5-(4-butoxy-3-methoxyphenyl)-2-(4-butoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723356
(5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147069
5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3850140
(5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839140
(5R,10bS)-2-(4-butoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40928159
(5S,10bS)-5-(4-hexoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40925145
(5S,10bS)-2-(4-fluorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916147
(5S,10bS)-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40806153
(5S,10bS)-5-(4-butoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914276
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595
(5R,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837728

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98343394) is (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1.
What is the InChIKey of (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NULHACVIKMGIIJ-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-4-5-6-7-10-19-36-24-16-13-22(14-17-24)31-33-27(25-11-8-9-12-28(25)37-31)21-26(32-33)23-15-18-29(34-2)30(20-23)35-3/h8-9,11-18,20,27,31H,4-7,10,19,21H2,1-3H3/t27-,31+/m1/s1.
What are the key properties of (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 500.64 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-heptoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98343394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).