3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline

C36H40ClFN4O3 — CID 66891320

IUPAC3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline
SMILESCOc1c(OCC2CCN(C)CC2)cc2c(c(-c3ccc(OCc4ccccc4)c(Cl)c3)nc3c2c(C)nn3C(C)(C)C)c1F
InChIInChI=1S/C36H40ClFN4O3/c1-22-30-26-19-29(45-21-24-14-16-41(5)17-15-24)34(43-6)32(38)31(26)33(39-35(30)42(40-22)36(2,3)4)25-12-13-28(27(37)18-25)44-20-23-10-8-7-9-11-23/h7-13,18-19,24H,14-17,20-21H2,1-6H3
InChIKeyUFXGBJBKDSQQGL-UHFFFAOYSA-N
MW631.19 g/mol
LogP8.42
Rot. Bonds8

About 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline

3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline (PubChem CID 66891320) has the molecular formula C36H40ClFN4O3 and a molecular weight of 631.19 g/mol. Its IUPAC name is 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline
PubChem CID66891320
Molecular FormulaC36H40ClFN4O3
Molecular Weight631.19 g/mol
Exact Mass630.28
IUPAC Name3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline
SMILESCOc1c(OCC2CCN(C)CC2)cc2c(c(-c3ccc(OCc4ccccc4)c(Cl)c3)nc3c2c(C)nn3C(C)(C)C)c1F
InChIInChI=1S/C36H40ClFN4O3/c1-22-30-26-19-29(45-21-24-14-16-41(5)17-15-24)34(43-6)32(38)31(26)33(39-35(30)42(40-22)36(2,3)4)25-12-13-28(27(37)18-25)44-20-23-10-8-7-9-11-23/h7-13,18-19,24H,14-17,20-21H2,1-6H3
InChIKeyUFXGBJBKDSQQGL-UHFFFAOYSA-N
XLogP8.42
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.19
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
The IUPAC name of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline (CID 66891320) is 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline.
What is the SMILES notation for 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
The canonical SMILES for 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline is COc1c(OCC2CCN(C)CC2)cc2c(c(-c3ccc(OCc4ccccc4)c(Cl)c3)nc3c2c(C)nn3C(C)(C)C)c1F.
What is the InChIKey of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
The InChIKey is UFXGBJBKDSQQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN4O3/c1-22-30-26-19-29(45-21-24-14-16-41(5)17-15-24)34(43-6)32(38)31(26)33(39-35(30)42(40-22)36(2,3)4)25-12-13-28(27(37)18-25)44-20-23-10-8-7-9-11-23/h7-13,18-19,24H,14-17,20-21H2,1-6H3.
What are the key properties of 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline?
3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline has a molecular weight of 631.19 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3-chloro-4-phenylmethoxyphenyl)-6-fluoro-7-methoxy-1-methyl-8-[(1-methylpiperidin-4-yl)methoxy]pyrazolo[5,4-c]isoquinoline is sourced from PubChem (CID 66891320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).