5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole

C22H21N3O — CID 51137049

IUPAC5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCc1ccc2oc([C@H]3CCN(Cc4cnc5ccccc5c4)C3)nc2c1
InChIInChI=1S/C22H21N3O/c1-15-6-7-21-20(10-15)24-22(26-21)18-8-9-25(14-18)13-16-11-17-4-2-3-5-19(17)23-12-16/h2-7,10-12,18H,8-9,13-14H2,1H3/t18-/m0/s1
InChIKeyYQWSEHBOTRWGLU-SFHVURJKSA-N
MW343.43 g/mol
LogP4.67
Rot. Bonds3

About 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole

5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 51137049) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID51137049
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCc1ccc2oc([C@H]3CCN(Cc4cnc5ccccc5c4)C3)nc2c1
InChIInChI=1S/C22H21N3O/c1-15-6-7-21-20(10-15)24-22(26-21)18-8-9-25(14-18)13-16-11-17-4-2-3-5-19(17)23-12-16/h2-7,10-12,18H,8-9,13-14H2,1H3/t18-/m0/s1
InChIKeyYQWSEHBOTRWGLU-SFHVURJKSA-N
XLogP4.67
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole (CID 51137049) is 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole is Cc1ccc2oc([C@H]3CCN(Cc4cnc5ccccc5c4)C3)nc2c1.
What is the InChIKey of 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is YQWSEHBOTRWGLU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O/c1-15-6-7-21-20(10-15)24-22(26-21)18-8-9-25(14-18)13-16-11-17-4-2-3-5-19(17)23-12-16/h2-7,10-12,18H,8-9,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole?
5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole has a molecular weight of 343.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 51137049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).