N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide

C30H30F3N5O4S — CID 144758259

IUPACN-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)Nc1ccc(S(=O)C(F)(F)F)c(CN(C)C(=O)CNc2ccc3c(N)nccc3c2)c1
InChIInChI=1S/C30H30F3N5O4S/c1-38(28(40)17-36-22-8-10-24-20(15-22)13-14-35-29(24)34)18-21-16-23(9-11-26(21)43(41)30(31,32)33)37-27(39)12-7-19-5-3-4-6-25(19)42-2/h3-6,8-11,13-16,36H,7,12,17-18H2,1-2H3,(H2,34,35)(H,37,39)
InChIKeyKZNJSFIVSWHAGD-UHFFFAOYSA-N
MW613.66 g/mol
LogP5.09
Rot. Bonds11

About N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide

N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide (PubChem CID 144758259) has the molecular formula C30H30F3N5O4S and a molecular weight of 613.66 g/mol. Its IUPAC name is N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide
PubChem CID144758259
Molecular FormulaC30H30F3N5O4S
Molecular Weight613.66 g/mol
Exact Mass613.20
IUPAC NameN-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)Nc1ccc(S(=O)C(F)(F)F)c(CN(C)C(=O)CNc2ccc3c(N)nccc3c2)c1
InChIInChI=1S/C30H30F3N5O4S/c1-38(28(40)17-36-22-8-10-24-20(15-22)13-14-35-29(24)34)18-21-16-23(9-11-26(21)43(41)30(31,32)33)37-27(39)12-7-19-5-3-4-6-25(19)42-2/h3-6,8-11,13-16,36H,7,12,17-18H2,1-2H3,(H2,34,35)(H,37,39)
InChIKeyKZNJSFIVSWHAGD-UHFFFAOYSA-N
XLogP5.09
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 87762211
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N-(3-ethylphenyl)-3-(2-methoxyphenyl)propanamide
CID 7699788
N-(4-amino-2-methylquinolin-6-yl)-3-(2-ethoxyphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide?
The IUPAC name of N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide (CID 144758259) is N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide.
What is the SMILES notation for N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide?
The canonical SMILES for N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide is COc1ccccc1CCC(=O)Nc1ccc(S(=O)C(F)(F)F)c(CN(C)C(=O)CNc2ccc3c(N)nccc3c2)c1.
What is the InChIKey of N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide?
The InChIKey is KZNJSFIVSWHAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4S/c1-38(28(40)17-36-22-8-10-24-20(15-22)13-14-35-29(24)34)18-21-16-23(9-11-26(21)43(41)30(31,32)33)37-27(39)12-7-19-5-3-4-6-25(19)42-2/h3-6,8-11,13-16,36H,7,12,17-18H2,1-2H3,(H2,34,35)(H,37,39).
What are the key properties of N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide?
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide has a molecular weight of 613.66 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 144758259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).