4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile

C21H20N4O4 — CID 11887561

IUPAC4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile
SMILESC#CCO[C@@H]1C[C@H]2C(=O)N3CCN(C(=O)c4ccc(C#N)cc4)C[C@H]3C(=O)N2C1
InChIInChI=1S/C21H20N4O4/c1-2-9-29-16-10-17-20(27)24-8-7-23(13-18(24)21(28)25(17)12-16)19(26)15-5-3-14(11-22)4-6-15/h1,3-6,16-18H,7-10,12-13H2/t16-,17+,18+/m1/s1
InChIKeyXZIHFPPXLOKCHY-SQNIBIBYSA-N
MW392.42 g/mol
LogP-0.16
Rot. Bonds3

About 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile

4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile (PubChem CID 11887561) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile
PubChem CID11887561
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile
SMILESC#CCO[C@@H]1C[C@H]2C(=O)N3CCN(C(=O)c4ccc(C#N)cc4)C[C@H]3C(=O)N2C1
InChIInChI=1S/C21H20N4O4/c1-2-9-29-16-10-17-20(27)24-8-7-23(13-18(24)21(28)25(17)12-16)19(26)15-5-3-14(11-22)4-6-15/h1,3-6,16-18H,7-10,12-13H2/t16-,17+,18+/m1/s1
InChIKeyXZIHFPPXLOKCHY-SQNIBIBYSA-N
XLogP-0.16
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-prop-2-ynoxy-11-(thiophene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 73135217
(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 163130137
4-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl]benzonitrile
CID 7682555
(3S,5R,9R)-11-(4-chlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852571
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
(7S,9aR)-2-(4-chlorobenzoyl)-7-(hydroxymethyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126461826
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
(3S,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856747
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile
CID 11357017
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
[(3R)-3-prop-2-ynoxypyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone
CID 166368202

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile (CID 11887561) is 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile is C#CCO[C@@H]1C[C@H]2C(=O)N3CCN(C(=O)c4ccc(C#N)cc4)C[C@H]3C(=O)N2C1.
What is the InChIKey of 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile?
The InChIKey is XZIHFPPXLOKCHY-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-2-9-29-16-10-17-20(27)24-8-7-23(13-18(24)21(28)25(17)12-16)19(26)15-5-3-14(11-22)4-6-15/h1,3-6,16-18H,7-10,12-13H2/t16-,17+,18+/m1/s1.
What are the key properties of 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile?
4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile has a molecular weight of 392.42 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R,9S)-2,8-dioxo-5-prop-2-ynoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carbonyl]benzonitrile is sourced from PubChem (CID 11887561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).