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

C30H34N6O4 — CID 15948165

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

2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 15948165) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
• PubChem CID: 15948165
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(N)=O)c2)ccc1OC(C)C
• InChI: InChI=1S/C30H34N6O4/c1-4-39-26-16-21(8-11-25(26)40-18(2)3)27(35-23-9-10-24-20(15-23)12-13-33-28(24)31)29(37)34-17-19-6-5-7-22(14-19)36-30(32)38/h5-16,18,27,35H,4,17H2,1-3H3,(H2,31,33)(H,34,37)(H3,32,36,38)
• InChIKey: BGVDZABECFFJMT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 153.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 15948165) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(N)=O)c2)ccc1OC(C)C.

What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?

The InChIKey is BGVDZABECFFJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-4-39-26-16-21(8-11-25(26)40-18(2)3)27(35-23-9-10-24-20(15-23)12-13-33-28(24)31)29(37)34-17-19-6-5-7-22(14-19)36-30(32)38/h5-16,18,27,35H,4,17H2,1-3H3,(H2,31,33)(H,34,37)(H3,32,36,38).

What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?

2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 542.64 g/mol, XLogP of 4.96, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 15948165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).