[(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone

C21H25N3O2 — CID 124803898

IUPAC[(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1C[C@H]2[C@@H](CN3CCCC3)CO[C@H]2C1
InChIInChI=1S/C21H25N3O2/c25-21(16-5-6-19-15(10-16)4-3-7-22-19)24-12-18-17(14-26-20(18)13-24)11-23-8-1-2-9-23/h3-7,10,17-18,20H,1-2,8-9,11-14H2/t17-,18-,20-/m0/s1
InChIKeyZRYYXWKIMLYJAB-BJLQDIEVSA-N
MW351.45 g/mol
LogP2.42
Rot. Bonds3

About [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone

[(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone (PubChem CID 124803898) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone
PubChem CID124803898
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1C[C@H]2[C@@H](CN3CCCC3)CO[C@H]2C1
InChIInChI=1S/C21H25N3O2/c25-21(16-5-6-19-15(10-16)4-3-7-22-19)24-12-18-17(14-26-20(18)13-24)11-23-8-1-2-9-23/h3-7,10,17-18,20H,1-2,8-9,11-14H2/t17-,18-,20-/m0/s1
InChIKeyZRYYXWKIMLYJAB-BJLQDIEVSA-N
XLogP2.42
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone with MolForge

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Related Compounds

5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
(3S,4S)-4-(methoxymethyl)-N-methyl-1-(quinoline-6-carbonyl)pyrrolidine-3-carboxamide
CID 110203578
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-7-ylmethanone
CID 167959828
(2-pyrazin-2-ylmorpholin-4-yl)-quinolin-6-ylmethanone
CID 110103222
1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97403439
[(3R,3aR,6aR)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 124803622
[4-(2-aminoethyl)piperazin-1-yl]-quinolin-6-ylmethanone
CID 62850573
[(3R)-3-aminopyrrolidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119412655
1-pyrrolidin-1-yl-3-[1-(quinoline-6-carbonyl)piperidin-4-yl]propan-1-one
CID 42531267
[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone
CID 124822499
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone (CID 124803898) is [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone is O=C(c1ccc2ncccc2c1)N1C[C@H]2[C@@H](CN3CCCC3)CO[C@H]2C1.
What is the InChIKey of [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
The InChIKey is ZRYYXWKIMLYJAB-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(16-5-6-19-15(10-16)4-3-7-22-19)24-12-18-17(14-26-20(18)13-24)11-23-8-1-2-9-23/h3-7,10,17-18,20H,1-2,8-9,11-14H2/t17-,18-,20-/m0/s1.
What are the key properties of [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone?
[(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone has a molecular weight of 351.45 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6aR)-3-(pyrrolidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 124803898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).