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

C29H32N4O4 — CID 15947601

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C
InChIInChI=1S/C29H32N4O4/c1-4-36-26-16-21(8-11-25(26)37-18(2)3)27(29(35)32-17-19-6-5-7-23(34)14-19)33-22-9-10-24-20(15-22)12-13-31-28(24)30/h5-16,18,27,33-34H,4,17H2,1-3H3,(H2,30,31)(H,32,35)
InChIKeyPTSNBKYZXGMEJT-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.18
Rot. Bonds10

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

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide (PubChem CID 15947601) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide
PubChem CID15947601
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C
InChIInChI=1S/C29H32N4O4/c1-4-36-26-16-21(8-11-25(26)37-18(2)3)27(29(35)32-17-19-6-5-7-23(34)14-19)33-22-9-10-24-20(15-22)12-13-31-28(24)30/h5-16,18,27,33-34H,4,17H2,1-3H3,(H2,30,31)(H,32,35)
InChIKeyPTSNBKYZXGMEJT-UHFFFAOYSA-N
XLogP5.18
TPSA118.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide (CID 15947601) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide?
The InChIKey is PTSNBKYZXGMEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-4-36-26-16-21(8-11-25(26)37-18(2)3)27(29(35)32-17-19-6-5-7-23(34)14-19)33-22-9-10-24-20(15-22)12-13-31-28(24)30/h5-16,18,27,33-34H,4,17H2,1-3H3,(H2,30,31)(H,32,35).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide has a molecular weight of 500.60 g/mol, XLogP of 5.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 15947601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).