(3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H24N4O4S — CID 155871891

IUPAC(3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1cccc(CO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)[C@@H]3CCCO[C@@H]32)n1
InChIInChI=1S/C18H24N4O4S/c1-13-5-3-6-14(20-13)11-26-16-9-22(15-7-4-8-25-18(15)16)27(23,24)17-10-21(2)12-19-17/h3,5-6,10,12,15-16,18H,4,7-9,11H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyPTKOJCYYXLDGCM-NUJGCVRESA-N
MW392.48 g/mol
LogP1.26
Rot. Bonds5

About (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 155871891) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID155871891
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name(3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1cccc(CO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)[C@@H]3CCCO[C@@H]32)n1
InChIInChI=1S/C18H24N4O4S/c1-13-5-3-6-14(20-13)11-26-16-9-22(15-7-4-8-25-18(15)16)27(23,24)17-10-21(2)12-19-17/h3,5-6,10,12,15-16,18H,4,7-9,11H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeyPTKOJCYYXLDGCM-NUJGCVRESA-N
XLogP1.26
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3R,3aR,7aS)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133141580
(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97411292
1-[(3R,3aR,7aS)-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(dimethylamino)ethanone
CID 124807673
[(3R,3aS,7aR)-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
CID 155875417
(3R,3aR,7aS)-1-[(6-methyl-2-pyridinyl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124793184
(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98777595
(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 134689973
(3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 133142679
(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133136608
(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155825057
(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835128
(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365591

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 155871891) is (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1cccc(CO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)[C@@H]3CCCO[C@@H]32)n1.
What is the InChIKey of (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is PTKOJCYYXLDGCM-NUJGCVRESA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-13-5-3-6-14(20-13)11-26-16-9-22(15-7-4-8-25-18(15)16)27(23,24)17-10-21(2)12-19-17/h3,5-6,10,12,15-16,18H,4,7-9,11H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 392.48 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-[(6-methyl-2-pyridinyl)methoxy]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 155871891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).