(4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

C24H26ClN3O4S — CID 10961967

IUPAC(4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C24H26ClN3O4S/c1-13-19(20(17(11-26)21(27)32-13)14-4-6-16(25)7-5-14)22(29)28-18-10-15-8-9-24(18,23(15,2)3)12-33(28,30)31/h4-7,15,18,20H,8-10,12,27H2,1-3H3/t15-,18-,20-,24-/m1/s1
InChIKeyGEHITDLHMPWDIB-YQTVDWTPSA-N
MW488.01 g/mol
LogP3.79
Rot. Bonds2

About (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

(4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 10961967) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID10961967
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC Name(4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C24H26ClN3O4S/c1-13-19(20(17(11-26)21(27)32-13)14-4-6-16(25)7-5-14)22(29)28-18-10-15-8-9-24(18,23(15,2)3)12-33(28,30)31/h4-7,15,18,20H,8-10,12,27H2,1-3H3/t15-,18-,20-,24-/m1/s1
InChIKeyGEHITDLHMPWDIB-YQTVDWTPSA-N
XLogP3.79
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile with MolForge

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Related Compounds

2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
ethyl 6-amino-5-cyano-4-[4-(cyclopentyloxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390772
(3S)-4,4,4-trichloro-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 11047713
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 10961967) is (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is CC1=C(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1.
What is the InChIKey of (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is GEHITDLHMPWDIB-YQTVDWTPSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c1-13-19(20(17(11-26)21(27)32-13)14-4-6-16(25)7-5-14)22(29)28-18-10-15-8-9-24(18,23(15,2)3)12-33(28,30)31/h4-7,15,18,20H,8-10,12,27H2,1-3H3/t15-,18-,20-,24-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
(4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 488.01 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-chlorophenyl)-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 10961967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).