N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C18H26N4O3S — CID 131643858

IUPACN-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCN(Cc1ccco1)C1CCCC2CN(S(=O)(=O)c3cn(C)cn3)CC21
InChIInChI=1S/C18H26N4O3S/c1-20-12-18(19-13-20)26(23,24)22-9-14-5-3-7-17(16(14)11-22)21(2)10-15-6-4-8-25-15/h4,6,8,12-14,16-17H,3,5,7,9-11H2,1-2H3
InChIKeyPRSAGFLWOVQIAT-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.93
Rot. Bonds5

About N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 131643858) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID131643858
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCN(Cc1ccco1)C1CCCC2CN(S(=O)(=O)c3cn(C)cn3)CC21
InChIInChI=1S/C18H26N4O3S/c1-20-12-18(19-13-20)26(23,24)22-9-14-5-3-7-17(16(14)11-22)21(2)10-15-6-4-8-25-15/h4,6,8,12-14,16-17H,3,5,7,9-11H2,1-2H3
InChIKeyPRSAGFLWOVQIAT-UHFFFAOYSA-N
XLogP1.93
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133135799
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
CID 131653387
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
CID 90405862
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrol-2-yl)methanone
CID 131650729
[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 124520110
N-cyclopentyl-N-(furan-2-ylmethyl)-2-(4-piperidin-1-ylsulfonylimidazol-1-yl)acetamide
CID 20949589
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
N-(cyclopropylmethyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-(oxan-4-yl)azetidin-3-amine
CID 91909806
(3R,4S)-4-(1,3-dioxan-2-yl)-N,N-dihexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405062
(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172655559
(3S,4R)-N,N-dimethyl-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenyl)pyrrolidin-3-amine
CID 70771130
1-[(3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 124819783

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 131643858) is N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is CN(Cc1ccco1)C1CCCC2CN(S(=O)(=O)c3cn(C)cn3)CC21.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is PRSAGFLWOVQIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-20-12-18(19-13-20)26(23,24)22-9-14-5-3-7-17(16(14)11-22)21(2)10-15-6-4-8-25-15/h4,6,8,12-14,16-17H,3,5,7,9-11H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 378.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 131643858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).