8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline

C45H32N2O2 — CID 90297319

IUPAC8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4cccc(-c5cccc6ccccc56)c4)c(-c4ccc5ccccc5c4)c3c2cc1OC
InChIInChI=1S/C45H32N2O2/c1-48-41-27-36-26-40(31-14-4-3-5-15-31)47-45(39(36)28-42(41)49-2)43(34-23-22-29-12-6-7-16-32(29)24-34)44(46-47)35-19-10-18-33(25-35)38-21-11-17-30-13-8-9-20-37(30)38/h3-28H,1-2H3
InChIKeyPIBSJNJTAYTRJT-UHFFFAOYSA-N
MW632.76 g/mol
LogP11.48
Rot. Bonds6

About 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline

8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297319) has the molecular formula C45H32N2O2 and a molecular weight of 632.76 g/mol. Its IUPAC name is 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
PubChem CID90297319
Molecular FormulaC45H32N2O2
Molecular Weight632.76 g/mol
Exact Mass632.25
IUPAC Name8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4cccc(-c5cccc6ccccc56)c4)c(-c4ccc5ccccc5c4)c3c2cc1OC
InChIInChI=1S/C45H32N2O2/c1-48-41-27-36-26-40(31-14-4-3-5-15-31)47-45(39(36)28-42(41)49-2)43(34-23-22-29-12-6-7-16-32(29)24-34)44(46-47)35-19-10-18-33(25-35)38-21-11-17-30-13-8-9-20-37(30)38/h3-28H,1-2H3
InChIKeyPIBSJNJTAYTRJT-UHFFFAOYSA-N
XLogP11.48
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole
CID 72723052
2-(2-Ethyl-4,5-dimethoxyphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[1,2-b]pyridazine
CID 24758076
6,7-Dimethoxy-3-methyl-1-(1-naphthylmethyl)isoquinoline
CID 6620587
3-[3-(3,4-Dimethoxyphenyl)-6-methylisoquinolin-1-yl]phenol
CID 145991507
3-[3-(3,4-Dimethoxyphenyl)-6-methylisoquinolin-1-yl]aniline
CID 145993179
7,8-Dimethoxy-1-phenyl-4,5-dihydrobenzo[g]indazole
CID 44726121
7-Methoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole
CID 141477182
7,8-dimethoxy-1-methyl-5-(4-methylphenyl)-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline
CID 1365794
2-(6,7-Dimethoxynaphthalen-2-yl)quinoline
CID 281809
6,7-Dimethoxy-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium iodide
CID 49842393
2,3-dimethoxy-N-(2-pyrrolidin-1-ylethyl)-5,6-dihydrobenzo[c]acridin-7-amine
CID 137647298
2,3-dimethoxy-N-(3-pyrrolidin-1-ylpropyl)-5,6-dihydrobenzo[c]acridin-7-amine
CID 137651548

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline (CID 90297319) is 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline is COc1cc2cc(-c3ccccc3)n3nc(-c4cccc(-c5cccc6ccccc56)c4)c(-c4ccc5ccccc5c4)c3c2cc1OC.
What is the InChIKey of 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is PIBSJNJTAYTRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O2/c1-48-41-27-36-26-40(31-14-4-3-5-15-31)47-45(39(36)28-42(41)49-2)43(34-23-22-29-12-6-7-16-32(29)24-34)44(46-47)35-19-10-18-33(25-35)38-21-11-17-30-13-8-9-20-37(30)38/h3-28H,1-2H3.
What are the key properties of 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline?
8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 632.76 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).