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

C22H30N2O2 — CID 134703698

IUPAC(3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cc(C)c(CN2C[C@@H](Cc3ccccn3)[C@H](O)C2)cc1C(C)C
InChIInChI=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
InChIKeyURXOWIREGBQJTR-WIYYLYMNSA-N
MW354.49 g/mol
LogP3.56
Rot. Bonds6

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 CID134703698
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cc(C)c(CN2C[C@@H](Cc3ccccn3)[C@H](O)C2)cc1C(C)C
InChIInChI=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
InChIKeyURXOWIREGBQJTR-WIYYLYMNSA-N
XLogP3.56
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).