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

C24H28N2O — CID 134706305

IUPAC(3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCC(C)c1ccc(CN2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)cc1
InChIInChI=1S/C24H28N2O/c1-17(2)19-9-7-18(8-10-19)14-26-15-21(24(27)16-26)13-22-12-11-20-5-3-4-6-23(20)25-22/h3-12,17,21,24,27H,13-16H2,1-2H3/t21-,24-/m1/s1
InChIKeyRIGNVHGDCKPENT-ZJSXRUAMSA-N
MW360.50 g/mol
LogP4.39
Rot. Bonds5

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

(3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134706305) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134706305
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name(3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCC(C)c1ccc(CN2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)cc1
InChIInChI=1S/C24H28N2O/c1-17(2)19-9-7-18(8-10-19)14-26-15-21(24(27)16-26)13-22-12-11-20-5-3-4-6-23(20)25-22/h3-12,17,21,24,27H,13-16H2,1-2H3/t21-,24-/m1/s1
InChIKeyRIGNVHGDCKPENT-ZJSXRUAMSA-N
XLogP4.39
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (CID 134706305) is (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is CC(C)c1ccc(CN2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)cc1.
What is the InChIKey of (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is RIGNVHGDCKPENT-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H28N2O/c1-17(2)19-9-7-18(8-10-19)14-26-15-21(24(27)16-26)13-22-12-11-20-5-3-4-6-23(20)25-22/h3-12,17,21,24,27H,13-16H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 360.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134706305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).