(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride

C17H24ClN3O4 — CID 53388266

IUPAC(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
SMILESCC1(C)O[C@H]2O[C@@H]([C@H]3CN=C(NCc4ccccc4)N3)[C@H](O)[C@H]2O1.Cl
InChIInChI=1S/C17H23N3O4.ClH/c1-17(2)23-14-12(21)13(22-15(14)24-17)11-9-19-16(20-11)18-8-10-6-4-3-5-7-10;/h3-7,11-15,21H,8-9H2,1-2H3,(H2,18,19,20);1H/t11-,12+,13+,14-,15-;/m1./s1
InChIKeyLYBAETFZORLYRS-MYMOZMEZSA-N
MW369.85 g/mol
LogP0.76
Rot. Bonds3

About (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride

(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride (PubChem CID 53388266) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
PubChem CID53388266
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
SMILESCC1(C)O[C@H]2O[C@@H]([C@H]3CN=C(NCc4ccccc4)N3)[C@H](O)[C@H]2O1.Cl
InChIInChI=1S/C17H23N3O4.ClH/c1-17(2)23-14-12(21)13(22-15(14)24-17)11-9-19-16(20-11)18-8-10-6-4-3-5-7-10;/h3-7,11-15,21H,8-9H2,1-2H3,(H2,18,19,20);1H/t11-,12+,13+,14-,15-;/m1./s1
InChIKeyLYBAETFZORLYRS-MYMOZMEZSA-N
XLogP0.76
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride with MolForge

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Related Compounds

(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 39353730
(4R)-4-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidin-2-one
CID 11356990
N-benzyl-5-propan-2-yl-4,5-dihydro-1H-imidazol-2-amine
CID 138049956
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
N-benzyl-5-(1-phenylethyl)-4,5-dihydro-1H-imidazol-2-amine
CID 138050000
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 10564691
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
The IUPAC name of (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride (CID 53388266) is (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride.
What is the SMILES notation for (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
The canonical SMILES for (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride is CC1(C)O[C@H]2O[C@@H]([C@H]3CN=C(NCc4ccccc4)N3)[C@H](O)[C@H]2O1.Cl.
What is the InChIKey of (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
The InChIKey is LYBAETFZORLYRS-MYMOZMEZSA-N. The full InChI is InChI=1S/C17H23N3O4.ClH/c1-17(2)23-14-12(21)13(22-15(14)24-17)11-9-19-16(20-11)18-8-10-6-4-3-5-7-10;/h3-7,11-15,21H,8-9H2,1-2H3,(H2,18,19,20);1H/t11-,12+,13+,14-,15-;/m1./s1.
What are the key properties of (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride?
(3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-5-[(5R)-2-(benzylamino)-4,5-dihydro-1H-imidazol-5-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride is sourced from PubChem (CID 53388266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).