7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile

C34H34FN7O — CID 166052202

IUPAC7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile
SMILESCN(C)C1CN(c2nc(N3C4CCC3CNC4)c3cc(CCC#N)c(-c4cc(O)cc5ccccc45)c(F)c3c2C#N)C1
InChIInChI=1S/C34H34FN7O/c1-40(2)24-18-41(19-24)33-29(15-37)31-28(34(39-33)42-22-9-10-23(42)17-38-16-22)13-21(7-5-11-36)30(32(31)35)27-14-25(43)12-20-6-3-4-8-26(20)27/h3-4,6,8,12-14,22-24,38,43H,5,7,9-10,16-19H2,1-2H3
InChIKeyHASJHTMKZABXCS-UHFFFAOYSA-N
MW575.69 g/mol
LogP4.92
Rot. Bonds6

About 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile

7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile (PubChem CID 166052202) has the molecular formula C34H34FN7O and a molecular weight of 575.69 g/mol. Its IUPAC name is 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile
PubChem CID166052202
Molecular FormulaC34H34FN7O
Molecular Weight575.69 g/mol
Exact Mass575.28
IUPAC Name7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile
SMILESCN(C)C1CN(c2nc(N3C4CCC3CNC4)c3cc(CCC#N)c(-c4cc(O)cc5ccccc45)c(F)c3c2C#N)C1
InChIInChI=1S/C34H34FN7O/c1-40(2)24-18-41(19-24)33-29(15-37)31-28(34(39-33)42-22-9-10-23(42)17-38-16-22)13-21(7-5-11-36)30(32(31)35)27-14-25(43)12-20-6-3-4-8-26(20)27/h3-4,6,8,12-14,22-24,38,43H,5,7,9-10,16-19H2,1-2H3
InChIKeyHASJHTMKZABXCS-UHFFFAOYSA-N
XLogP4.92
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile?
The IUPAC name of 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile (CID 166052202) is 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile?
The canonical SMILES for 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile is CN(C)C1CN(c2nc(N3C4CCC3CNC4)c3cc(CCC#N)c(-c4cc(O)cc5ccccc45)c(F)c3c2C#N)C1.
What is the InChIKey of 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile?
The InChIKey is HASJHTMKZABXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O/c1-40(2)24-18-41(19-24)33-29(15-37)31-28(34(39-33)42-22-9-10-23(42)17-38-16-22)13-21(7-5-11-36)30(32(31)35)27-14-25(43)12-20-6-3-4-8-26(20)27/h3-4,6,8,12-14,22-24,38,43H,5,7,9-10,16-19H2,1-2H3.
What are the key properties of 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile?
7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile has a molecular weight of 575.69 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile is sourced from PubChem (CID 166052202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).