5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline

C38H30N2O2 — CID 90297405

IUPAC5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(C3CC3)n3nc(-c4cccc5ccccc45)c(-c4cccc(-c5ccccc5)c4)c3c2cc1OC
InChIInChI=1S/C38H30N2O2/c1-41-34-22-29-21-33(26-18-19-26)40-38(32(29)23-35(34)42-2)36(28-15-8-14-27(20-28)24-10-4-3-5-11-24)37(39-40)31-17-9-13-25-12-6-7-16-30(25)31/h3-17,20-23,26H,18-19H2,1-2H3
InChIKeyYALFVWILMUYCNS-UHFFFAOYSA-N
MW546.67 g/mol
LogP9.54
Rot. Bonds6

About 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline

5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline (PubChem CID 90297405) has the molecular formula C38H30N2O2 and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline
PubChem CID90297405
Molecular FormulaC38H30N2O2
Molecular Weight546.67 g/mol
Exact Mass546.23
IUPAC Name5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(C3CC3)n3nc(-c4cccc5ccccc45)c(-c4cccc(-c5ccccc5)c4)c3c2cc1OC
InChIInChI=1S/C38H30N2O2/c1-41-34-22-29-21-33(26-18-19-26)40-38(32(29)23-35(34)42-2)36(28-15-8-14-27(20-28)24-10-4-3-5-11-24)37(39-40)31-17-9-13-25-12-6-7-16-30(25)31/h3-17,20-23,26H,18-19H2,1-2H3
InChIKeyYALFVWILMUYCNS-UHFFFAOYSA-N
XLogP9.54
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline (CID 90297405) is 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline is COc1cc2cc(C3CC3)n3nc(-c4cccc5ccccc45)c(-c4cccc(-c5ccccc5)c4)c3c2cc1OC.
What is the InChIKey of 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is YALFVWILMUYCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O2/c1-41-34-22-29-21-33(26-18-19-26)40-38(32(29)23-35(34)42-2)36(28-15-8-14-27(20-28)24-10-4-3-5-11-24)37(39-40)31-17-9-13-25-12-6-7-16-30(25)31/h3-17,20-23,26H,18-19H2,1-2H3.
What are the key properties of 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline?
5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 546.67 g/mol, XLogP of 9.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-8,9-dimethoxy-2-naphthalen-1-yl-1-(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).