[(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

C22H25N5O2 — CID 135105896

IUPAC[(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
SMILESO=C(c1nnc2n1CCCCC2)N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1
InChIInChI=1S/C22H25N5O2/c28-19-14-26(22(29)21-25-24-20-8-2-1-5-11-27(20)21)13-16(19)12-15-9-10-23-18-7-4-3-6-17(15)18/h3-4,6-7,9-10,16,19,28H,1-2,5,8,11-14H2/t16-,19+/m1/s1
InChIKeyBFLXZSVKBVDYPT-APWZRJJASA-N
MW391.48 g/mol
LogP2.23
Rot. Bonds3

About [(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

[(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 (PubChem CID 135105896) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135105896
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name[(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
SMILESO=C(c1nnc2n1CCCCC2)N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1
InChIInChI=1S/C22H25N5O2/c28-19-14-26(22(29)21-25-24-20-8-2-1-5-11-27(20)21)13-16(19)12-15-9-10-23-18-7-4-3-6-17(15)18/h3-4,6-7,9-10,16,19,28H,1-2,5,8,11-14H2/t16-,19+/m1/s1
InChIKeyBFLXZSVKBVDYPT-APWZRJJASA-N
XLogP2.23
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

1-[3-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 134708381
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]-(1-methylcyclohexyl)methanone
CID 134714216
2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134712272
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
3-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 134704834
[(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]-piperidin-4-ylmethanone
CID 135095275
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 155507941
2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 135096071
(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]-(6-methoxy-3-pyridinyl)methanone
CID 135098041

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1nnc2n1CCCCC2)N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1.
What is the InChIKey of [(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?
The InChIKey is BFLXZSVKBVDYPT-APWZRJJASA-N. The full InChI is InChI=1S/C22H25N5O2/c28-19-14-26(22(29)21-25-24-20-8-2-1-5-11-27(20)21)13-16(19)12-15-9-10-23-18-7-4-3-6-17(15)18/h3-4,6-7,9-10,16,19,28H,1-2,5,8,11-14H2/t16-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 391.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135105896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).