2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide

C31H35N5O4 — CID 90783468

About 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide

2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide (PubChem CID 90783468) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide
• PubChem CID: 90783468
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCCc2ccccc2C(N)=O)ccc1OC(C)C
• InChI: InChI=1S/C31H35N5O4/c1-4-39-27-18-22(9-12-26(27)40-19(2)3)28(36-23-10-11-24-21(17-23)14-15-34-29(24)32)31(38)35-16-13-20-7-5-6-8-25(20)30(33)37/h5-12,14-15,17-19,28,36H,4,13,16H2,1-3H3,(H2,32,34)(H2,33,37)(H,35,38)
• InChIKey: VMALBSLCFPAEAU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 141.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide?

The IUPAC name of 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide (CID 90783468) is 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide.

What is the SMILES notation for 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide?

The canonical SMILES for 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCCc2ccccc2C(N)=O)ccc1OC(C)C.

What is the InChIKey of 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide?

The InChIKey is VMALBSLCFPAEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-4-39-27-18-22(9-12-26(27)40-19(2)3)28(36-23-10-11-24-21(17-23)14-15-34-29(24)32)31(38)35-16-13-20-7-5-6-8-25(20)30(33)37/h5-12,14-15,17-19,28,36H,4,13,16H2,1-3H3,(H2,32,34)(H2,33,37)(H,35,38).

What are the key properties of 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide?

2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide has a molecular weight of 541.65 g/mol, XLogP of 4.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 90783468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).