1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one

C26H27N3O3 — CID 160697359

About 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one

1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one (PubChem CID 160697359) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
• PubChem CID: 160697359
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
• SMILES: CCC(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1
• InChI: InChI=1S/C26H27N3O3/c1-2-23(30)21-15-27-26(28-16-21)19-7-5-18(6-8-19)17-29-11-3-4-22(29)20-9-10-24-25(14-20)32-13-12-31-24/h5-10,14-16,22H,2-4,11-13,17H2,1H3/t22-/m1/s1
• InChIKey: RQDZDSPPTZCISB-JOCHJYFZSA-N
• XLogP: 4.84
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

The IUPAC name of 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one (CID 160697359) is 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

The canonical SMILES for 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one is CCC(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.

What is the InChIKey of 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

The InChIKey is RQDZDSPPTZCISB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-2-23(30)21-15-27-26(28-16-21)19-7-5-18(6-8-19)17-29-11-3-4-22(29)20-9-10-24-25(14-20)32-13-12-31-24/h5-10,14-16,22H,2-4,11-13,17H2,1H3/t22-/m1/s1.

What are the key properties of 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one?

1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one has a molecular weight of 429.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 160697359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).