1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C39H41F3N6O3 — CID 70909808

IUPAC1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cccc5c(NCc6ccc(OC)c(OC)c6)nccc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C39H41F3N6O3/c1-4-47-18-20-48(21-19-47)25-28-11-14-30(23-34(28)39(40,41)42)46-38(49)45-29-12-9-27(10-13-29)31-6-5-7-33-32(31)16-17-43-37(33)44-24-26-8-15-35(50-2)36(22-26)51-3/h5-17,22-23H,4,18-21,24-25H2,1-3H3,(H,43,44)(H2,45,46,49)
InChIKeyCYTIHANTOKZOLX-UHFFFAOYSA-N
MW698.79 g/mol
LogP8.33
Rot. Bonds11

About 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 70909808) has the molecular formula C39H41F3N6O3 and a molecular weight of 698.79 g/mol. Its IUPAC name is 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID70909808
Molecular FormulaC39H41F3N6O3
Molecular Weight698.79 g/mol
Exact Mass698.32
IUPAC Name1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cccc5c(NCc6ccc(OC)c(OC)c6)nccc45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C39H41F3N6O3/c1-4-47-18-20-48(21-19-47)25-28-11-14-30(23-34(28)39(40,41)42)46-38(49)45-29-12-9-27(10-13-29)31-6-5-7-33-32(31)16-17-43-37(33)44-24-26-8-15-35(50-2)36(22-26)51-3/h5-17,22-23H,4,18-21,24-25H2,1-3H3,(H,43,44)(H2,45,46,49)
InChIKeyCYTIHANTOKZOLX-UHFFFAOYSA-N
XLogP8.33
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 70909808) is 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cccc5c(NCc6ccc(OC)c(OC)c6)nccc45)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CYTIHANTOKZOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N6O3/c1-4-47-18-20-48(21-19-47)25-28-11-14-30(23-34(28)39(40,41)42)46-38(49)45-29-12-9-27(10-13-29)31-6-5-7-33-32(31)16-17-43-37(33)44-24-26-8-15-35(50-2)36(22-26)51-3/h5-17,22-23H,4,18-21,24-25H2,1-3H3,(H,43,44)(H2,45,46,49).
What are the key properties of 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 698.79 g/mol, XLogP of 8.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3,4-dimethoxyphenyl)methylamino]isoquinolin-5-yl]phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70909808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).