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

C38H35FN6O — CID 166052191

About 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-[(dimethylamino)methyl]phenyl]-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)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile (PubChem CID 166052191) has the molecular formula C38H35FN6O and a molecular weight of 610.74 g/mol. Its IUPAC name is 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-[(dimethylamino)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-[(dimethylamino)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile
• PubChem CID: 166052191
• Molecular Formula: C38H35FN6O
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.29
• IUPAC Name: 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-[(dimethylamino)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile
• SMILES: CN(C)Cc1cccc(-c2nc(N3C4CCC3CNC4)c3cc(CCC#N)c(-c4cc(O)cc5ccccc45)c(F)c3c2C#N)c1
• InChI: InChI=1S/C38H35FN6O/c1-44(2)22-23-7-5-9-26(15-23)37-33(19-41)35-32(38(43-37)45-27-12-13-28(45)21-42-20-27)17-25(10-6-14-40)34(36(35)39)31-18-29(46)16-24-8-3-4-11-30(24)31/h3-5,7-9,11,15-18,27-28,42,46H,6,10,12-13,20-22H2,1-2H3
• InChIKey: YDZOGXBBXCKCCR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 99.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)methyl]phenyl]-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)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile (CID 166052191) is 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-[(dimethylamino)methyl]phenyl]-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)methyl]phenyl]-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)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile is CN(C)Cc1cccc(-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)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile?

The InChIKey is YDZOGXBBXCKCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN6O/c1-44(2)22-23-7-5-9-26(15-23)37-33(19-41)35-32(38(43-37)45-27-12-13-28(45)21-42-20-27)17-25(10-6-14-40)34(36(35)39)31-18-29(46)16-24-8-3-4-11-30(24)31/h3-5,7-9,11,15-18,27-28,42,46H,6,10,12-13,20-22H2,1-2H3.

What are the key properties of 7-(2-cyanoethyl)-1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[3-[(dimethylamino)methyl]phenyl]-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)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile has a molecular weight of 610.74 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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)methyl]phenyl]-5-fluoro-6-(3-hydroxynaphthalen-1-yl)isoquinoline-4-carbonitrile is sourced from PubChem (CID 166052191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).