(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

C22H26N4O — CID 135103759

IUPAC(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESCCCc1cnc(C)nc1N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C22H26N4O/c1-3-6-17-12-24-15(2)25-22(17)26-13-18(21(27)14-26)11-16-9-10-23-20-8-5-4-7-19(16)20/h4-5,7-10,12,18,21,27H,3,6,11,13-14H2,1-2H3/t18-,21-/m1/s1
InChIKeyPITZSGUTKVVZLR-WIYYLYMNSA-N
MW362.48 g/mol
LogP3.33
Rot. Bonds5

About (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 135103759) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID135103759
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESCCCc1cnc(C)nc1N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C22H26N4O/c1-3-6-17-12-24-15(2)25-22(17)26-13-18(21(27)14-26)11-16-9-10-23-20-8-5-4-7-19(16)20/h4-5,7-10,12,18,21,27H,3,6,11,13-14H2,1-2H3/t18-,21-/m1/s1
InChIKeyPITZSGUTKVVZLR-WIYYLYMNSA-N
XLogP3.33
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (CID 135103759) is (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is CCCc1cnc(C)nc1N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1.
What is the InChIKey of (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is PITZSGUTKVVZLR-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H26N4O/c1-3-6-17-12-24-15(2)25-22(17)26-13-18(21(27)14-26)11-16-9-10-23-20-8-5-4-7-19(16)20/h4-5,7-10,12,18,21,27H,3,6,11,13-14H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 362.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135103759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).