1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one

C22H26N2O3S — CID 120747756

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one
SMILESN[C@@H]1CN(C(=O)CCSc2ccc3c(c2)OCCCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C22H26N2O3S/c23-19-15-24(14-18(19)16-5-2-1-3-6-16)22(25)9-12-28-17-7-8-20-21(13-17)27-11-4-10-26-20/h1-3,5-8,13,18-19H,4,9-12,14-15,23H2/t18-,19+/m0/s1
InChIKeyDYDSUXUGEIASGT-RBUKOAKNSA-N
MW398.53 g/mol
LogP3.28
Rot. Bonds5

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one (PubChem CID 120747756) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one
PubChem CID120747756
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one
SMILESN[C@@H]1CN(C(=O)CCSc2ccc3c(c2)OCCCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C22H26N2O3S/c23-19-15-24(14-18(19)16-5-2-1-3-6-16)22(25)9-12-28-17-7-8-20-21(13-17)27-11-4-10-26-20/h1-3,5-8,13,18-19H,4,9-12,14-15,23H2/t18-,19+/m0/s1
InChIKeyDYDSUXUGEIASGT-RBUKOAKNSA-N
XLogP3.28
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one 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

(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119401910
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
CID 120816468
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135111719
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride
CID 120746728
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one (CID 120747756) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one is N[C@@H]1CN(C(=O)CCSc2ccc3c(c2)OCCCO3)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one?
The InChIKey is DYDSUXUGEIASGT-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26N2O3S/c23-19-15-24(14-18(19)16-5-2-1-3-6-16)22(25)9-12-28-17-7-8-20-21(13-17)27-11-4-10-26-20/h1-3,5-8,13,18-19H,4,9-12,14-15,23H2/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one has a molecular weight of 398.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one is sourced from PubChem (CID 120747756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).