N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

C31H35N5O4 — CID 11984565

IUPACN-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C
InChIInChI=1S/C31H35N5O4/c1-5-39-28-17-23(9-12-27(28)40-19(2)3)29(36-25-10-11-26-22(16-25)13-14-33-30(26)32)31(38)34-18-21-7-6-8-24(15-21)35-20(4)37/h6-17,19,29,36H,5,18H2,1-4H3,(H2,32,33)(H,34,38)(H,35,37)
InChIKeyUKRTUGXKHNJCBG-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.43
Rot. Bonds11

About N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 11984565) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID11984565
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC NameN-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C
InChIInChI=1S/C31H35N5O4/c1-5-39-28-17-23(9-12-27(28)40-19(2)3)29(36-25-10-11-26-22(16-25)13-14-33-30(26)32)31(38)34-18-21-7-6-8-24(15-21)35-20(4)37/h6-17,19,29,36H,5,18H2,1-4H3,(H2,32,33)(H,34,38)(H,35,37)
InChIKeyUKRTUGXKHNJCBG-UHFFFAOYSA-N
XLogP5.43
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 11984565) is N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is UKRTUGXKHNJCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-5-39-28-17-23(9-12-27(28)40-19(2)3)29(36-25-10-11-26-22(16-25)13-14-33-30(26)32)31(38)34-18-21-7-6-8-24(15-21)35-20(4)37/h6-17,19,29,36H,5,18H2,1-4H3,(H2,32,33)(H,34,38)(H,35,37).
What are the key properties of N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 5.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 11984565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).