methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate

C22H23N3O3 — CID 155498400

IUPACmethyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)n1
InChIInChI=1S/C22H23N3O3/c1-28-22(27)20-8-4-5-17(24-20)13-25-12-16(21(26)14-25)11-15-9-10-23-19-7-3-2-6-18(15)19/h2-10,16,21,26H,11-14H2,1H3/t16-,21+/m1/s1
InChIKeyRVRPUGGJNHXWIH-IERDGZPVSA-N
MW377.44 g/mol
LogP2.45
Rot. Bonds5

About methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 155498400) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID155498400
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)n1
InChIInChI=1S/C22H23N3O3/c1-28-22(27)20-8-4-5-17(24-20)13-25-12-16(21(26)14-25)11-15-9-10-23-19-7-3-2-6-18(15)19/h2-10,16,21,26H,11-14H2,1H3/t16-,21+/m1/s1
InChIKeyRVRPUGGJNHXWIH-IERDGZPVSA-N
XLogP2.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate (CID 155498400) is methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)n1.
What is the InChIKey of methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is RVRPUGGJNHXWIH-IERDGZPVSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-28-22(27)20-8-4-5-17(24-20)13-25-12-16(21(26)14-25)11-15-9-10-23-19-7-3-2-6-18(15)19/h2-10,16,21,26H,11-14H2,1H3/t16-,21+/m1/s1.
What are the key properties of methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155498400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).