[(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone

C19H27N3O2 — CID 166314898

IUPAC[(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCc1ccc(N2CCCC2)c(C(=O)N2C[C@@H]3COCC[C@]3(N)C2)c1
InChIInChI=1S/C19H27N3O2/c1-14-4-5-17(21-7-2-3-8-21)16(10-14)18(23)22-11-15-12-24-9-6-19(15,20)13-22/h4-5,10,15H,2-3,6-9,11-13,20H2,1H3/t15-,19+/m1/s1
InChIKeyYHHUJMKNJMPGHX-BEFAXECRSA-N
MW329.44 g/mol
LogP1.79
Rot. Bonds2

About [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone

[(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 166314898) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
PubChem CID166314898
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name[(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCc1ccc(N2CCCC2)c(C(=O)N2C[C@@H]3COCC[C@]3(N)C2)c1
InChIInChI=1S/C19H27N3O2/c1-14-4-5-17(21-7-2-3-8-21)16(10-14)18(23)22-11-15-12-24-9-6-19(15,20)13-22/h4-5,10,15H,2-3,6-9,11-13,20H2,1H3/t15-,19+/m1/s1
InChIKeyYHHUJMKNJMPGHX-BEFAXECRSA-N
XLogP1.79
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone with MolForge

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Related Compounds

(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 98175322
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone
CID 167779490
1-(5-methyl-2-piperidin-1-ylphenyl)ethanone
CID 117309750
(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628997
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
1-(5-methyl-2-morpholin-4-ylphenyl)ethanone
CID 117312505
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone (CID 166314898) is [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone is Cc1ccc(N2CCCC2)c(C(=O)N2C[C@@H]3COCC[C@]3(N)C2)c1.
What is the InChIKey of [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is YHHUJMKNJMPGHX-BEFAXECRSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-4-5-17(21-7-2-3-8-21)16(10-14)18(23)22-11-15-12-24-9-6-19(15,20)13-22/h4-5,10,15H,2-3,6-9,11-13,20H2,1H3/t15-,19+/m1/s1.
What are the key properties of [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
[(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 329.44 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 166314898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).