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

C24H27N3O4S — CID 155560419

IUPAC2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2[C@@H]3C[C@H]4CCC3(CS2(=O)=O)C4(C)C)C(c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C24H27N3O4S/c1-14-19(20(15-7-5-4-6-8-15)17(12-25)21(26)31-14)22(28)27-18-11-16-9-10-24(18,23(16,2)3)13-32(27,29)30/h4-8,16,18,20H,9-11,13,26H2,1-3H3/t16-,18-,20?,24?/m1/s1
InChIKeyWGDAUGPOVXWOBK-SRXZNKSHSA-N
MW453.56 g/mol
LogP3.14
Rot. Bonds2

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

2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile (PubChem CID 155560419) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
PubChem CID155560419
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2[C@@H]3C[C@H]4CCC3(CS2(=O)=O)C4(C)C)C(c2ccccc2)C(C#N)=C(N)O1
InChIInChI=1S/C24H27N3O4S/c1-14-19(20(15-7-5-4-6-8-15)17(12-25)21(26)31-14)22(28)27-18-11-16-9-10-24(18,23(16,2)3)13-32(27,29)30/h4-8,16,18,20H,9-11,13,26H2,1-3H3/t16-,18-,20?,24?/m1/s1
InChIKeyWGDAUGPOVXWOBK-SRXZNKSHSA-N
XLogP3.14
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate
CID 139148448
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 11268038
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylpropan-1-one
CID 15628368
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylpropan-1-one
CID 15628369
1-(10,10-Dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
CID 15628386
(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one
CID 134871969
(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one
CID 134884071
(2S)-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one
CID 135054890
(2R)-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-methyl-3-phenylpropan-1-one
CID 135056183
(2S)-2-benzyl-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)hex-5-en-1-one
CID 135077715
(R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide
CID 139261020
tert-butyl N-[(Z,3S,6R)-6-benzyl-7-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
CID 12003004

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile (CID 155560419) is 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile is CC1=C(C(=O)N2[C@@H]3C[C@H]4CCC3(CS2(=O)=O)C4(C)C)C(c2ccccc2)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
The InChIKey is WGDAUGPOVXWOBK-SRXZNKSHSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-14-19(20(15-7-5-4-6-8-15)17(12-25)21(26)31-14)22(28)27-18-11-16-9-10-24(18,23(16,2)3)13-32(27,29)30/h4-8,16,18,20H,9-11,13,26H2,1-3H3/t16-,18-,20?,24?/m1/s1.
What are the key properties of 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile?
2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile has a molecular weight of 453.56 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-6-methyl-4-phenyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 155560419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).