ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate

C33H40N4O5 — CID 21345799

About ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate

ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate (PubChem CID 21345799) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate
• PubChem CID: 21345799
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate
• SMILES: CCCN(CCC)c1c(N[C@@H](Cc2ccc(Nc3nc(CC)cc4cc(OC)ccc34)cc2)C(=O)OCC)c(=O)c1=O
• InChI: InChI=1S/C33H40N4O5/c1-6-16-37(17-7-2)29-28(30(38)31(29)39)36-27(33(40)42-9-4)18-21-10-12-24(13-11-21)35-32-26-15-14-25(41-5)20-22(26)19-23(8-3)34-32/h10-15,19-20,27,36H,6-9,16-18H2,1-5H3,(H,34,35)/t27-/m0/s1
• InChIKey: HJEBQKAHMNTDIT-MHZLTWQESA-N
• XLogP: 5.36
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate (CID 21345799) is ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate is CCCN(CCC)c1c(N[C@@H](Cc2ccc(Nc3nc(CC)cc4cc(OC)ccc34)cc2)C(=O)OCC)c(=O)c1=O.

What is the InChIKey of ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate?

The InChIKey is HJEBQKAHMNTDIT-MHZLTWQESA-N. The full InChI is InChI=1S/C33H40N4O5/c1-6-16-37(17-7-2)29-28(30(38)31(29)39)36-27(33(40)42-9-4)18-21-10-12-24(13-11-21)35-32-26-15-14-25(41-5)20-22(26)19-23(8-3)34-32/h10-15,19-20,27,36H,6-9,16-18H2,1-5H3,(H,34,35)/t27-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate?

ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate has a molecular weight of 572.71 g/mol, XLogP of 5.36, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-ethyl-6-methoxyisoquinolin-1-yl)amino]phenyl]propanoate is sourced from PubChem (CID 21345799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).