(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one

C27H31N3O3 — CID 157110814

About (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one

(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one (PubChem CID 157110814) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one
• PubChem CID: 157110814
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one
• SMILES: CC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)CC(=O)c4ccncc4)cc3)C2)ccn1
• InChI: InChI=1S/C27H31N3O3/c1-19(2)32-27-17-23(10-14-29-27)30-15-11-25(18-30)33-24-6-4-21(5-7-24)20(3)16-26(31)22-8-12-28-13-9-22/h4-10,12-14,17,19-20,25H,11,15-16,18H2,1-3H3/t20-,25?/m1/s1
• InChIKey: AGVCSKCUTXOZAI-VGOKPJQXSA-N
• XLogP: 5.30
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one?

The IUPAC name of (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one (CID 157110814) is (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one.

What is the SMILES notation for (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one?

The canonical SMILES for (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one is CC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)CC(=O)c4ccncc4)cc3)C2)ccn1.

What is the InChIKey of (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one?

The InChIKey is AGVCSKCUTXOZAI-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19(2)32-27-17-23(10-14-29-27)30-15-11-25(18-30)33-24-6-4-21(5-7-24)20(3)16-26(31)22-8-12-28-13-9-22/h4-10,12-14,17,19-20,25H,11,15-16,18H2,1-3H3/t20-,25?/m1/s1.

What are the key properties of (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one?

(3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one has a molecular weight of 445.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]-1-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 157110814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).