3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C30H38N6O3 — CID 174023473

About 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 174023473) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 174023473
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC(C)(CN)CN1CCC(/N=C/C(=CN)Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C30H38N6O3/c1-30(2,17-32)18-35-12-10-21(11-13-35)33-16-19(15-31)14-20-6-7-24-27-22(20)4-3-5-23(27)29(39)36(24)25-8-9-26(37)34-28(25)38/h3-7,15-16,21,25H,8-14,17-18,31-32H2,1-2H3,(H,34,37,38)/b19-15?,33-16+
• InChIKey: UKGREENGZQEFAF-ZRSUHXIESA-N
• XLogP: 2.51
• TPSA: 134.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 174023473) is 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC(C)(CN)CN1CCC(/N=C/C(=CN)Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is UKGREENGZQEFAF-ZRSUHXIESA-N. The full InChI is InChI=1S/C30H38N6O3/c1-30(2,17-32)18-35-12-10-21(11-13-35)33-16-19(15-31)14-20-6-7-24-27-22(20)4-3-5-23(27)29(39)36(24)25-8-9-26(37)34-28(25)38/h3-7,15-16,21,25H,8-14,17-18,31-32H2,1-2H3,(H,34,37,38)/b19-15?,33-16+.

What are the key properties of 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 530.67 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 174023473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).