(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

C30H34N4O4 — CID 69319537

About (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (PubChem CID 69319537) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

Molecular Properties

• Compound Name: (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
• PubChem CID: 69319537
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc4cnccc34)c2c1
• InChI: InChI=1S/C30H34N4O4/c1-19(35)8-5-4-6-10-28(30(37)34-26-11-7-9-21-18-31-15-14-23(21)26)33-29(36)17-24-20(2)32-27-13-12-22(38-3)16-25(24)27/h7,9,11-16,18,28,32H,4-6,8,10,17H2,1-3H3,(H,33,36)(H,34,37)/t28-/m0/s1
• InChIKey: MUKVEZOZNGHVRM-NDEPHWFRSA-N
• XLogP: 5.24
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The IUPAC name of (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (CID 69319537) is (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

What is the SMILES notation for (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The canonical SMILES for (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc4cnccc34)c2c1.

What is the InChIKey of (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The InChIKey is MUKVEZOZNGHVRM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19(35)8-5-4-6-10-28(30(37)34-26-11-7-9-21-18-31-15-14-23(21)26)33-29(36)17-24-20(2)32-27-13-12-22(38-3)16-25(24)27/h7,9,11-16,18,28,32H,4-6,8,10,17H2,1-3H3,(H,33,36)(H,34,37)/t28-/m0/s1.

What are the key properties of (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

(2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide has a molecular weight of 514.63 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-isoquinolin-5-yl-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is sourced from PubChem (CID 69319537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).