(3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

C22H30N2O2 — CID 134703698

About (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134703698) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
• PubChem CID: 134703698
• Molecular Formula: C22H30N2O2
• Molecular Weight: 354.49 g/mol
• Exact Mass: 354.23
• IUPAC Name: (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
• SMILES: COc1cc(C)c(CN2C[C@@H](Cc3ccccn3)[C@H](O)C2)cc1C(C)C
• InChI: InChI=1S/C22H30N2O2/c1-15(2)20-11-17(16(3)9-22(20)26-4)12-24-13-18(21(25)14-24)10-19-7-5-6-8-23-19/h5-9,11,15,18,21,25H,10,12-14H2,1-4H3/t18-,21-/m1/s1
• InChIKey: URXOWIREGBQJTR-WIYYLYMNSA-N
• XLogP: 3.56
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.49
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?

The IUPAC name of (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (CID 134703698) is (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?

The canonical SMILES for (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is COc1cc(C)c(CN2C[C@@H](Cc3ccccn3)[C@H](O)C2)cc1C(C)C.

What is the InChIKey of (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?

The InChIKey is URXOWIREGBQJTR-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15(2)20-11-17(16(3)9-22(20)26-4)12-24-13-18(21(25)14-24)10-19-7-5-6-8-23-19/h5-9,11,15,18,21,25H,10,12-14H2,1-4H3/t18-,21-/m1/s1.

What are the key properties of (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?

(3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 354.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134703698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).