3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline

C37H43FN4O3 — CID 66890798

IUPAC3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline
SMILESCOc1c(OCC2CCN(C)CC2)cc(F)c2c(-c3ccc(OCc4ccccc4)c(C)c3)nc3c(c(C)nn3C(C)(C)C)c12
InChIInChI=1S/C37H43FN4O3/c1-23-19-27(13-14-29(23)44-21-25-11-9-8-10-12-25)34-32-28(38)20-30(45-22-26-15-17-41(6)18-16-26)35(43-7)33(32)31-24(2)40-42(36(31)39-34)37(3,4)5/h8-14,19-20,26H,15-18,21-22H2,1-7H3
InChIKeyNUDDWJUQIZVYRW-UHFFFAOYSA-N
MW610.77 g/mol
LogP8.07
Rot. Bonds8

About 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline

3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline (PubChem CID 66890798) has the molecular formula C37H43FN4O3 and a molecular weight of 610.77 g/mol. Its IUPAC name is 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline
PubChem CID66890798
Molecular FormulaC37H43FN4O3
Molecular Weight610.77 g/mol
Exact Mass610.33
IUPAC Name3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline
SMILESCOc1c(OCC2CCN(C)CC2)cc(F)c2c(-c3ccc(OCc4ccccc4)c(C)c3)nc3c(c(C)nn3C(C)(C)C)c12
InChIInChI=1S/C37H43FN4O3/c1-23-19-27(13-14-29(23)44-21-25-11-9-8-10-12-25)34-32-28(38)20-30(45-22-26-15-17-41(6)18-16-26)35(43-7)33(32)31-24(2)40-42(36(31)39-34)37(3,4)5/h8-14,19-20,26H,15-18,21-22H2,1-7H3
InChIKeyNUDDWJUQIZVYRW-UHFFFAOYSA-N
XLogP8.07
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
The IUPAC name of 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline (CID 66890798) is 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline.
What is the SMILES notation for 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
The canonical SMILES for 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline is COc1c(OCC2CCN(C)CC2)cc(F)c2c(-c3ccc(OCc4ccccc4)c(C)c3)nc3c(c(C)nn3C(C)(C)C)c12.
What is the InChIKey of 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
The InChIKey is NUDDWJUQIZVYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O3/c1-23-19-27(13-14-29(23)44-21-25-11-9-8-10-12-25)34-32-28(38)20-30(45-22-26-15-17-41(6)18-16-26)35(43-7)33(32)31-24(2)40-42(36(31)39-34)37(3,4)5/h8-14,19-20,26H,15-18,21-22H2,1-7H3.
What are the key properties of 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline has a molecular weight of 610.77 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-fluoro-9-methoxy-1-methyl-5-(3-methyl-4-phenylmethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline is sourced from PubChem (CID 66890798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).