(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid

C17H18N2O5 — CID 23863740

IUPAC(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C17H18N2O5/c20-10-5-3-9(4-6-10)14-11(17(23)24)8-13-15(21)18-7-1-2-12(18)16(22)19(13)14/h3-6,11-14,20H,1-2,7-8H2,(H,23,24)/t11-,12-,13-,14-/m0/s1
InChIKeyYBLUXSAJPKBEGV-XUXIUFHCSA-N
MW330.34 g/mol
LogP0.74
Rot. Bonds2

About (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid

(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid (PubChem CID 23863740) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid.

Molecular Properties

Compound Name(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid
PubChem CID23863740
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1
InChIInChI=1S/C17H18N2O5/c20-10-5-3-9(4-6-10)14-11(17(23)24)8-13-15(21)18-7-1-2-12(18)16(22)19(13)14/h3-6,11-14,20H,1-2,7-8H2,(H,23,24)/t11-,12-,13-,14-/m0/s1
InChIKeyYBLUXSAJPKBEGV-XUXIUFHCSA-N
XLogP0.74
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-oxomethyl]amino]butyl-trimethylammonium
CID 23863733
4-[[[(2S,3R,5aS,10aS)-3-(4-hydroxyphenyl)-5,10-dioxo-1,2,3,5a,6,7,8,10a-octahydrodipyrrolo[1,2-c:1',3'-f]pyrazin-2-yl]-oxomethyl]amino]butyl-trimethylammonium
CID 23863739
(3S,6S,7R,8aR)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23947513
(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23975055
(3S,6S,7R,8aR)-3-benzyl-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 24085818
(2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56746538
(3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23747875
(3R,5R,6S,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23748548
(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23748550
(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23748552
(3S,5S,6R,9S)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23777029
(3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23777578

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid?
The IUPAC name of (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid (CID 23863740) is (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid.
What is the SMILES notation for (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid?
The canonical SMILES for (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid is O=C(O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1ccc(O)cc1.
What is the InChIKey of (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid?
The InChIKey is YBLUXSAJPKBEGV-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-10-5-3-9(4-6-10)14-11(17(23)24)8-13-15(21)18-7-1-2-12(18)16(22)19(13)14/h3-6,11-14,20H,1-2,7-8H2,(H,23,24)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid?
(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxylic acid is sourced from PubChem (CID 23863740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).