1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide

C36H41F3N6O2 — CID 118090819

IUPAC1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5c(NC(C)(C)C)nccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H41F3N6O2/c1-6-44-16-18-45(19-17-44)22-25-12-13-26(21-30(25)36(37,38)39)41-33(46)24-11-10-23(2)31(20-24)42-34(47)29-9-7-8-28-27(29)14-15-40-32(28)43-35(3,4)5/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,40,43)(H,41,46)(H,42,47)
InChIKeyQWHYQPJNCCGSET-UHFFFAOYSA-N
MW646.76 g/mol
LogP7.41
Rot. Bonds8

About 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide

1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide (PubChem CID 118090819) has the molecular formula C36H41F3N6O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound Name1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
PubChem CID118090819
Molecular FormulaC36H41F3N6O2
Molecular Weight646.76 g/mol
Exact Mass646.32
IUPAC Name1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5c(NC(C)(C)C)nccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H41F3N6O2/c1-6-44-16-18-45(19-17-44)22-25-12-13-26(21-30(25)36(37,38)39)41-33(46)24-11-10-23(2)31(20-24)42-34(47)29-9-7-8-28-27(29)14-15-40-32(28)43-35(3,4)5/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,40,43)(H,41,46)(H,42,47)
InChIKeyQWHYQPJNCCGSET-UHFFFAOYSA-N
XLogP7.41
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The IUPAC name of 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide (CID 118090819) is 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide.
What is the SMILES notation for 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The canonical SMILES for 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5c(NC(C)(C)C)nccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The InChIKey is QWHYQPJNCCGSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O2/c1-6-44-16-18-45(19-17-44)22-25-12-13-26(21-30(25)36(37,38)39)41-33(46)24-11-10-23(2)31(20-24)42-34(47)29-9-7-8-28-27(29)14-15-40-32(28)43-35(3,4)5/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,40,43)(H,41,46)(H,42,47).
What are the key properties of 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide has a molecular weight of 646.76 g/mol, XLogP of 7.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 118090819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).