methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate

C18H17N3O2 — CID 10757117

IUPACmethyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccccn2)N2C=Cc3ccccc3[C@H]12
InChIInChI=1S/C18H17N3O2/c1-23-18(22)15-12-21(16-8-4-5-10-19-16)20-11-9-13-6-2-3-7-14(13)17(15)20/h2-11,15,17H,12H2,1H3/t15-,17-/m1/s1
InChIKeyJRDUUUWPPQJSEA-NVXWUHKLSA-N
MW307.35 g/mol
LogP2.63
Rot. Bonds2

About methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate

methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate (PubChem CID 10757117) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate
PubChem CID10757117
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namemethyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccccn2)N2C=Cc3ccccc3[C@H]12
InChIInChI=1S/C18H17N3O2/c1-23-18(22)15-12-21(16-8-4-5-10-19-16)20-11-9-13-6-2-3-7-14(13)17(15)20/h2-11,15,17H,12H2,1H3/t15-,17-/m1/s1
InChIKeyJRDUUUWPPQJSEA-NVXWUHKLSA-N
XLogP2.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate?
The IUPAC name of methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate (CID 10757117) is methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate is COC(=O)[C@@H]1CN(c2ccccn2)N2C=Cc3ccccc3[C@H]12.
What is the InChIKey of methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate?
The InChIKey is JRDUUUWPPQJSEA-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-18(22)15-12-21(16-8-4-5-10-19-16)20-11-9-13-6-2-3-7-14(13)17(15)20/h2-11,15,17H,12H2,1H3/t15-,17-/m1/s1.
What are the key properties of methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate?
methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 10757117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).