N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide

C18H23N3O3S — CID 124782527

IUPACN-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3ccc4ccccc4n3)C[C@H]12
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)19-8-14-12-24-18-11-21(10-16(14)18)9-15-7-6-13-4-2-3-5-17(13)20-15/h2-7,14,16,18-19H,8-12H2,1H3/t14-,16-,18-/m1/s1
InChIKeyHWKHFMBLILWTMU-QGPMSJSTSA-N
MW361.47 g/mol
LogP1.23
Rot. Bonds5

About N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide

N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide (PubChem CID 124782527) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
PubChem CID124782527
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3ccc4ccccc4n3)C[C@H]12
InChIInChI=1S/C18H23N3O3S/c1-25(22,23)19-8-14-12-24-18-11-21(10-16(14)18)9-15-7-6-13-4-2-3-5-17(13)20-15/h2-7,14,16,18-19H,8-12H2,1H3/t14-,16-,18-/m1/s1
InChIKeyHWKHFMBLILWTMU-QGPMSJSTSA-N
XLogP1.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124815695
N-[[(3R,3aR,6aR)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124782904
N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171693507
1-(quinolin-2-ylmethyl)azetidin-3-amine
CID 63760715
N-[[(3R,3aR,6aR)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide
CID 124776614
N-[[(3R,3aS,6aS)-5-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124782063
N-[[(3R,3aR,6aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 124796669
N-[[(3R,3aS,6aS)-5-(pyridine-2-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155845110
4-(quinolin-2-ylmethyl)morpholine-2-carbonitrile
CID 78995631
(3R,4S)-4-hydroxy-1-(quinolin-2-ylmethyl)piperidine-3-carboxylic acid
CID 164698384
2-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline
CID 113345872
N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695275

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide (CID 124782527) is N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3ccc4ccccc4n3)C[C@H]12.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
The InChIKey is HWKHFMBLILWTMU-QGPMSJSTSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25(22,23)19-8-14-12-24-18-11-21(10-16(14)18)9-15-7-6-13-4-2-3-5-17(13)20-15/h2-7,14,16,18-19H,8-12H2,1H3/t14-,16-,18-/m1/s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide has a molecular weight of 361.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 124782527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).