(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H28N2O6 — CID 40999827

IUPAC(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccccc4[C@@H]3C2)cc1OC
InChIInChI=1S/C27H28N2O6/c1-30-22-11-10-16(12-23(22)31-2)19-15-20-18-8-6-7-9-21(18)35-27(29(20)28-19)17-13-24(32-3)26(34-5)25(14-17)33-4/h6-14,20,27H,15H2,1-5H3/t20-,27+/m0/s1
InChIKeyNPBGRLJUVXLFSL-CCLHPLFOSA-N
MW476.53 g/mol
LogP4.97
Rot. Bonds7

About (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40999827) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40999827
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccccc4[C@@H]3C2)cc1OC
InChIInChI=1S/C27H28N2O6/c1-30-22-11-10-16(12-23(22)31-2)19-15-20-18-8-6-7-9-21(18)35-27(29(20)28-19)17-13-24(32-3)26(34-5)25(14-17)33-4/h6-14,20,27H,15H2,1-5H3/t20-,27+/m0/s1
InChIKeyNPBGRLJUVXLFSL-CCLHPLFOSA-N
XLogP4.97
TPSA70.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5159883
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
5-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5160682
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6967583
(5R,10bR)-5-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92640878
(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907449
2-thiophen-2-yl-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4560265
(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837280
(5S,10bS)-5-(4-butoxyphenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830853
2-(3,4-dimethoxyphenyl)-8-[3-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenyl]-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 126576566

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40999827) is (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccccc4[C@@H]3C2)cc1OC.
What is the InChIKey of (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NPBGRLJUVXLFSL-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-30-22-11-10-16(12-23(22)31-2)19-15-20-18-8-6-7-9-21(18)35-27(29(20)28-19)17-13-24(32-3)26(34-5)25(14-17)33-4/h6-14,20,27H,15H2,1-5H3/t20-,27+/m0/s1.
What are the key properties of (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 476.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40999827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).