2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide

C23H23N3O4 — CID 135096071

IUPAC2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)c1
InChIInChI=1S/C23H23N3O4/c24-22(28)14-30-18-5-3-4-16(11-18)23(29)26-12-17(21(27)13-26)10-15-8-9-25-20-7-2-1-6-19(15)20/h1-9,11,17,21,27H,10,12-14H2,(H2,24,28)/t17-,21+/m1/s1
InChIKeyDLLJHEAOQQNZNW-UTKZUKDTSA-N
MW405.45 g/mol
LogP1.77
Rot. Bonds6

About 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide

2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide (PubChem CID 135096071) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
PubChem CID135096071
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)c1
InChIInChI=1S/C23H23N3O4/c24-22(28)14-30-18-5-3-4-16(11-18)23(29)26-12-17(21(27)13-26)10-15-8-9-25-20-7-2-1-6-19(15)20/h1-9,11,17,21,27H,10,12-14H2,(H2,24,28)/t17-,21+/m1/s1
InChIKeyDLLJHEAOQQNZNW-UTKZUKDTSA-N
XLogP1.77
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 155496034
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 135098041
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 135107597
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 135095275
2-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]acetamide
CID 124589501
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 135105896
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707297
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 135118508
2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 110145319

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide (CID 135096071) is 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide is NC(=O)COc1cccc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)c1.
What is the InChIKey of 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide?
The InChIKey is DLLJHEAOQQNZNW-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H23N3O4/c24-22(28)14-30-18-5-3-4-16(11-18)23(29)26-12-17(21(27)13-26)10-15-8-9-25-20-7-2-1-6-19(15)20/h1-9,11,17,21,27H,10,12-14H2,(H2,24,28)/t17-,21+/m1/s1.
What are the key properties of 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide?
2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide has a molecular weight of 405.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide is sourced from PubChem (CID 135096071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).