[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

C21H22N4O3 — CID 135118508

IUPAC[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1COCC2)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C21H22N4O3/c26-19-11-25(21(27)20-16-12-28-8-6-18(16)23-24-20)10-14(19)9-13-5-7-22-17-4-2-1-3-15(13)17/h1-5,7,14,19,26H,6,8-12H2,(H,23,24)/t14-,19-/m1/s1
InChIKeyCMAUYFKTQZYTAM-AUUYWEPGSA-N
MW378.43 g/mol
LogP1.71
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (PubChem CID 135118508) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
PubChem CID135118508
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1COCC2)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1
InChIInChI=1S/C21H22N4O3/c26-19-11-25(21(27)20-16-12-28-8-6-18(16)23-24-20)10-14(19)9-13-5-7-22-17-4-2-1-3-15(13)17/h1-5,7,14,19,26H,6,8-12H2,(H,23,24)/t14-,19-/m1/s1
InChIKeyCMAUYFKTQZYTAM-AUUYWEPGSA-N
XLogP1.71
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701366
2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 135096071
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 135098041
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155492085
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]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 134701685
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 135095275
1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 135107894
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 155507941

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The IUPAC name of [(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) is [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1COCC2)N1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The InChIKey is CMAUYFKTQZYTAM-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-19-11-25(21(27)20-16-12-28-8-6-18(16)23-24-20)10-14(19)9-13-5-7-22-17-4-2-1-3-15(13)17/h1-5,7,14,19,26H,6,8-12H2,(H,23,24)/t14-,19-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 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]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is sourced from PubChem (CID 135118508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).