3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile

C29H36N2O3S — CID 123551670

IUPAC3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
SMILESN#CC1(NC2CCc3ccc(CCCCS(=O)(=O)CC4CC4)cc3C2Cc2ccccc2)COC1
InChIInChI=1S/C29H36N2O3S/c30-19-29(20-34-21-29)31-28-14-13-25-12-11-23(8-4-5-15-35(32,33)18-24-9-10-24)16-26(25)27(28)17-22-6-2-1-3-7-22/h1-3,6-7,11-12,16,24,27-28,31H,4-5,8-10,13-15,17-18,20-21H2
InChIKeyCBVDDJVNQIXXBA-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.36
Rot. Bonds11

About 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile

3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile (PubChem CID 123551670) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
PubChem CID123551670
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
SMILESN#CC1(NC2CCc3ccc(CCCCS(=O)(=O)CC4CC4)cc3C2Cc2ccccc2)COC1
InChIInChI=1S/C29H36N2O3S/c30-19-29(20-34-21-29)31-28-14-13-25-12-11-23(8-4-5-15-35(32,33)18-24-9-10-24)16-26(25)27(28)17-22-6-2-1-3-7-22/h1-3,6-7,11-12,16,24,27-28,31H,4-5,8-10,13-15,17-18,20-21H2
InChIKeyCBVDDJVNQIXXBA-UHFFFAOYSA-N
XLogP4.36
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile 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

3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
CID 146998472
1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 159135670
1-benzyl-7-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159439876
N-[[8-benzyl-7-(cyclopropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide;hydrochloride
CID 66745253
N-[[(8S)-7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 118987383
N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471439
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrrole-3-sulfonamide;hydrochloride
CID 57467304
1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid
CID 158129859
N-[3-[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropyl-N-methylmethanesulfonamide;hydrochloride
CID 57471380
[1-[(4-chlorophenyl)methyl]-7-[3-(propylsulfonylamino)propyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 57467311
1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide
CID 59547733
7-[4-amino-4-(cyclopropylmethylsulfonyl)pentyl]-1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 70222274

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
The IUPAC name of 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile (CID 123551670) is 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile is N#CC1(NC2CCc3ccc(CCCCS(=O)(=O)CC4CC4)cc3C2Cc2ccccc2)COC1.
What is the InChIKey of 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
The InChIKey is CBVDDJVNQIXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c30-19-29(20-34-21-29)31-28-14-13-25-12-11-23(8-4-5-15-35(32,33)18-24-9-10-24)16-26(25)27(28)17-22-6-2-1-3-7-22/h1-3,6-7,11-12,16,24,27-28,31H,4-5,8-10,13-15,17-18,20-21H2.
What are the key properties of 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile has a molecular weight of 492.69 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-7-[4-(cyclopropylmethylsulfonyl)butyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile is sourced from PubChem (CID 123551670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).