6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one

C27H30N4O4 — CID 171059325

About 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one

6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059325) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
• PubChem CID: 171059325
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
• SMILES: COc1cc2cc3c(c(-c4cnc(N5CCC[C@@H]5CN5CCCC5)nc4)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C27H30N4O4/c1-33-22-11-17-10-18-16-35-26(32)25(18)24(21(17)12-23(22)34-2)19-13-28-27(29-14-19)31-9-5-6-20(31)15-30-7-3-4-8-30/h10-14,20H,3-9,15-16H2,1-2H3/t20-/m1/s1
• InChIKey: BUXJDXOOFYYLCS-HXUWFJFHSA-N
• XLogP: 4.05
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?

The IUPAC name of 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one (CID 171059325) is 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one.

What is the SMILES notation for 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?

The canonical SMILES for 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4cnc(N5CCC[C@@H]5CN5CCCC5)nc4)c2cc1OC)C(=O)OC3.

What is the InChIKey of 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?

The InChIKey is BUXJDXOOFYYLCS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-33-22-11-17-10-18-16-35-26(32)25(18)24(21(17)12-23(22)34-2)19-13-28-27(29-14-19)31-9-5-6-20(31)15-30-7-3-4-8-30/h10-14,20H,3-9,15-16H2,1-2H3/t20-/m1/s1.

What are the key properties of 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one?

6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 474.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-4-[2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).