2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide

C29H30N4O3S — CID 58789101

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide
SMILESCCc1cccc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)c1
InChIInChI=1S/C29H30N4O3S/c1-2-19-6-5-8-21(16-19)27(33-23-10-13-25-20(17-23)14-15-31-28(25)30)29(34)32-18-22-7-3-4-9-26(22)37(35,36)24-11-12-24/h3-10,13-17,24,27,33H,2,11-12,18H2,1H3,(H2,30,31)(H,32,34)
InChIKeyCHPMEMPCAJACPW-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.79
Rot. Bonds9

About 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide

2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide (PubChem CID 58789101) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide
PubChem CID58789101
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide
SMILESCCc1cccc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)c1
InChIInChI=1S/C29H30N4O3S/c1-2-19-6-5-8-21(16-19)27(33-23-10-13-25-20(17-23)14-15-31-28(25)30)29(34)32-18-22-7-3-4-9-26(22)37(35,36)24-11-12-24/h3-10,13-17,24,27,33H,2,11-12,18H2,1H3,(H2,30,31)(H,32,34)
InChIKeyCHPMEMPCAJACPW-UHFFFAOYSA-N
XLogP4.79
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide (CID 58789101) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide is CCc1cccc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)c1.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide?
The InChIKey is CHPMEMPCAJACPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-2-19-6-5-8-21(16-19)27(33-23-10-13-25-20(17-23)14-15-31-28(25)30)29(34)32-18-22-7-3-4-9-26(22)37(35,36)24-11-12-24/h3-10,13-17,24,27,33H,2,11-12,18H2,1H3,(H2,30,31)(H,32,34).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide has a molecular weight of 514.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethylphenyl)acetamide is sourced from PubChem (CID 58789101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).