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

C21H21N3O3 — CID 135098041

IUPAC[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)cn1
InChIInChI=1S/C21H21N3O3/c1-27-20-7-6-15(11-23-20)21(26)24-12-16(19(25)13-24)10-14-8-9-22-18-5-3-2-4-17(14)18/h2-9,11,16,19,25H,10,12-13H2,1H3/t16-,19-/m1/s1
InChIKeyLDNJLKSLIDDTDN-VQIMIIECSA-N
MW363.42 g/mol
LogP2.31
Rot. Bonds4

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

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 135098041) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID135098041
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)cn1
InChIInChI=1S/C21H21N3O3/c1-27-20-7-6-15(11-23-20)21(26)24-12-16(19(25)13-24)10-14-8-9-22-18-5-3-2-4-17(14)18/h2-9,11,16,19,25H,10,12-13H2,1H3/t16-,19-/m1/s1
InChIKeyLDNJLKSLIDDTDN-VQIMIIECSA-N
XLogP2.31
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone (CID 135098041) is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C2)cn1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is LDNJLKSLIDDTDN-VQIMIIECSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-20-7-6-15(11-23-20)21(26)24-12-16(19(25)13-24)10-14-8-9-22-18-5-3-2-4-17(14)18/h2-9,11,16,19,25H,10,12-13H2,1H3/t16-,19-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 363.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 135098041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).