2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one

C26H35NO5S — CID 10950832

IUPAC2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)(C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H35NO5S/c1-7-12-25(13-8-2,19-9-10-20(31-5)21(15-19)32-6)23(28)27-22-16-18-11-14-26(22,24(18,3)4)17-33(27,29)30/h7-10,15,18,22H,1-2,11-14,16-17H2,3-6H3/t18-,22-,26-/m1/s1
InChIKeyDPMQWCOTUZVKEB-NDKUEENFSA-N
MW473.64 g/mol
LogP4.46
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one

2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one (PubChem CID 10950832) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one
PubChem CID10950832
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)(C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H35NO5S/c1-7-12-25(13-8-2,19-9-10-20(31-5)21(15-19)32-6)23(28)27-22-16-18-11-14-26(22,24(18,3)4)17-33(27,29)30/h7-10,15,18,22H,1-2,11-14,16-17H2,3-6H3/t18-,22-,26-/m1/s1
InChIKeyDPMQWCOTUZVKEB-NDKUEENFSA-N
XLogP4.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one (CID 10950832) is 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one is C=CCC(CC=C)(C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one?
The InChIKey is DPMQWCOTUZVKEB-NDKUEENFSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-7-12-25(13-8-2,19-9-10-20(31-5)21(15-19)32-6)23(28)27-22-16-18-11-14-26(22,24(18,3)4)17-33(27,29)30/h7-10,15,18,22H,1-2,11-14,16-17H2,3-6H3/t18-,22-,26-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one?
2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one has a molecular weight of 473.64 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enylpent-4-en-1-one is sourced from PubChem (CID 10950832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).