dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

C21H22N2O4 — CID 134833356

IUPACdimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C3C=CC=CC3C=CN2N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H22N2O4/c1-26-20(24)17-18-16-11-7-6-8-14(16)12-13-22(18)23(19(17)21(25)27-2)15-9-4-3-5-10-15/h3-14,16-19H,1-2H3/t14?,16?,17-,18+,19+/m0/s1
InChIKeyFTDCZKCXSSOMNC-XDJCIPMRSA-N
MW366.42 g/mol
LogP2.31
Rot. Bonds3

About dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 134833356) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID134833356
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namedimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C3C=CC=CC3C=CN2N(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H22N2O4/c1-26-20(24)17-18-16-11-7-6-8-14(16)12-13-22(18)23(19(17)21(25)27-2)15-9-4-3-5-10-15/h3-14,16-19H,1-2H3/t14?,16?,17-,18+,19+/m0/s1
InChIKeyFTDCZKCXSSOMNC-XDJCIPMRSA-N
XLogP2.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (CID 134833356) is dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)[C@H]1[C@H]2C3C=CC=CC3C=CN2N(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is FTDCZKCXSSOMNC-XDJCIPMRSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-20(24)17-18-16-11-7-6-8-14(16)12-13-22(18)23(19(17)21(25)27-2)15-9-4-3-5-10-15/h3-14,16-19H,1-2H3/t14?,16?,17-,18+,19+/m0/s1.
What are the key properties of dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 134833356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).