2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

C28H29ClN6O3S — CID 136602313

About 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 136602313) has the molecular formula C28H29ClN6O3S and a molecular weight of 565.10 g/mol. Its IUPAC name is 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

• Compound Name: 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
• PubChem CID: 136602313
• Molecular Formula: C28H29ClN6O3S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.17
• IUPAC Name: 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
• SMILES: CC(Cc1ccc(Cl)s1)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCCN1CCCC1)C3=O
• InChI: InChI=1S/C28H29ClN6O3S/c1-16(13-17-5-6-23(29)39-17)31-20-7-8-30-26(36)24(20)25-32-21-14-18-19(15-22(21)33-25)28(38)35(27(18)37)12-4-11-34-9-2-3-10-34/h5-8,14-16H,2-4,9-13H2,1H3,(H,32,33)(H2,30,31,36)
• InChIKey: BLSNKNDWYITKGB-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

The IUPAC name of 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (CID 136602313) is 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

What is the SMILES notation for 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

The canonical SMILES for 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is CC(Cc1ccc(Cl)s1)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCCN1CCCC1)C3=O.

What is the InChIKey of 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

The InChIKey is BLSNKNDWYITKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3S/c1-16(13-17-5-6-23(29)39-17)31-20-7-8-30-26(36)24(20)25-32-21-14-18-19(15-22(21)33-25)28(38)35(27(18)37)12-4-11-34-9-2-3-10-34/h5-8,14-16H,2-4,9-13H2,1H3,(H,32,33)(H2,30,31,36).

What are the key properties of 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?

2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 565.10 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(5-chlorothiophen-2-yl)propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 136602313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).