(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone

C25H24N4O2 — CID 155505920

IUPAC(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3C[C@@H](Cc4ccc5ccccc5n4)[C@H](O)C3)cc2nc1C
InChIInChI=1S/C25H24N4O2/c1-15-16(2)27-23-12-18(8-10-22(23)26-15)25(31)29-13-19(24(30)14-29)11-20-9-7-17-5-3-4-6-21(17)28-20/h3-10,12,19,24,30H,11,13-14H2,1-2H3/t19-,24-/m1/s1
InChIKeyKPPFEERBVGYJAK-NTKDMRAZSA-N
MW412.49 g/mol
LogP3.47
Rot. Bonds3

About (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone

(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 155505920) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID155505920
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3C[C@@H](Cc4ccc5ccccc5n4)[C@H](O)C3)cc2nc1C
InChIInChI=1S/C25H24N4O2/c1-15-16(2)27-23-12-18(8-10-22(23)26-15)25(31)29-13-19(24(30)14-29)11-20-9-7-17-5-3-4-6-21(17)28-20/h3-10,12,19,24,30H,11,13-14H2,1-2H3/t19-,24-/m1/s1
InChIKeyKPPFEERBVGYJAK-NTKDMRAZSA-N
XLogP3.47
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 155505920) is (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone is Cc1nc2ccc(C(=O)N3C[C@@H](Cc4ccc5ccccc5n4)[C@H](O)C3)cc2nc1C.
What is the InChIKey of (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KPPFEERBVGYJAK-NTKDMRAZSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-15-16(2)27-23-12-18(8-10-22(23)26-15)25(31)29-13-19(24(30)14-29)11-20-9-7-17-5-3-4-6-21(17)28-20/h3-10,12,19,24,30H,11,13-14H2,1-2H3/t19-,24-/m1/s1.
What are the key properties of (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 412.49 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155505920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).