1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

C32H32N2O3 — CID 159294613

IUPAC1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILES[C-]#[N+]C1(C)CC(Oc2cc(C)c(-c3cccc(COc4cc5c(cn4)[C@H]4[C@@H](C5)[C@@H]4C(C)=O)c3)c(C)c2)C1
InChIInChI=1S/C32H32N2O3/c1-18-9-24(37-25-14-32(4,15-25)33-5)10-19(2)29(18)22-8-6-7-21(11-22)17-36-28-13-23-12-26-30(20(3)35)31(26)27(23)16-34-28/h6-11,13,16,25-26,30-31H,12,14-15,17H2,1-4H3/t25?,26-,30-,31+,32?/m0/s1
InChIKeySFWFCYVLFFNTBM-HRVHTHECSA-N
MW492.62 g/mol
LogP6.64
Rot. Bonds7

About 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (PubChem CID 159294613) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
PubChem CID159294613
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILES[C-]#[N+]C1(C)CC(Oc2cc(C)c(-c3cccc(COc4cc5c(cn4)[C@H]4[C@@H](C5)[C@@H]4C(C)=O)c3)c(C)c2)C1
InChIInChI=1S/C32H32N2O3/c1-18-9-24(37-25-14-32(4,15-25)33-5)10-19(2)29(18)22-8-6-7-21(11-22)17-36-28-13-23-12-26-30(20(3)35)31(26)27(23)16-34-28/h6-11,13,16,25-26,30-31H,12,14-15,17H2,1-4H3/t25?,26-,30-,31+,32?/m0/s1
InChIKeySFWFCYVLFFNTBM-HRVHTHECSA-N
XLogP6.64
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone 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

CID 159294611
CID 159294611
lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
CID 159172388
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142
CID 132579143
CID 132579143
1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159229328
ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118526450
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6-dihydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705222
ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 123900771
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471804

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (CID 159294613) is 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is [C-]#[N+]C1(C)CC(Oc2cc(C)c(-c3cccc(COc4cc5c(cn4)[C@H]4[C@@H](C5)[C@@H]4C(C)=O)c3)c(C)c2)C1.
What is the InChIKey of 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The InChIKey is SFWFCYVLFFNTBM-HRVHTHECSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-18-9-24(37-25-14-32(4,15-25)33-5)10-19(2)29(18)22-8-6-7-21(11-22)17-36-28-13-23-12-26-30(20(3)35)31(26)27(23)16-34-28/h6-11,13,16,25-26,30-31H,12,14-15,17H2,1-4H3/t25?,26-,30-,31+,32?/m0/s1.
What are the key properties of 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone has a molecular weight of 492.62 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is sourced from PubChem (CID 159294613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).