(3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C21H25N3O5 — CID 11887551

IUPAC(3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESC=CCO[C@@H]1CCN2C(=O)[C@H]3CN(C(=O)c4ccc(OC)cc4)CCN3C(=O)[C@H]12
InChIInChI=1S/C21H25N3O5/c1-3-12-29-17-8-9-24-18(17)21(27)23-11-10-22(13-16(23)20(24)26)19(25)14-4-6-15(28-2)7-5-14/h3-7,16-18H,1,8-13H2,2H3/t16-,17-,18+/m1/s1
InChIKeySXKOUHKPTGEEKB-KURKYZTESA-N
MW399.45 g/mol
LogP0.53
Rot. Bonds5

About (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 11887551) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID11887551
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESC=CCO[C@@H]1CCN2C(=O)[C@H]3CN(C(=O)c4ccc(OC)cc4)CCN3C(=O)[C@H]12
InChIInChI=1S/C21H25N3O5/c1-3-12-29-17-8-9-24-18(17)21(27)23-11-10-22(13-16(23)20(24)26)19(25)14-4-6-15(28-2)7-5-14/h3-7,16-18H,1,8-13H2,2H3/t16-,17-,18+/m1/s1
InChIKeySXKOUHKPTGEEKB-KURKYZTESA-N
XLogP0.53
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,8-dioxo-N-propan-2-yl-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
CID 162936304
(7R,9aR)-7-(hydroxymethyl)-2-(4-methoxybenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461749
(3R,5S,9S)-11-benzoyl-5-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 163130137
(7S,9aR)-2-(4-chlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856861
(8aR)-7-(4-methoxybenzoyl)-2-(2-thiophen-2-ylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7682094
3-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925833
(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-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
(4-methoxyphenyl)-(4-methylidenepiperidin-1-yl)methanone
CID 10657158
(7R,9aR)-7-(2-methylpropyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852584
(4-ethenylphenyl)-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25279248
(8aR)-7-(4-chlorobenzoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368453

Frequently Asked Questions

What is the IUPAC name of (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 11887551) is (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is C=CCO[C@@H]1CCN2C(=O)[C@H]3CN(C(=O)c4ccc(OC)cc4)CCN3C(=O)[C@H]12.
What is the InChIKey of (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is SXKOUHKPTGEEKB-KURKYZTESA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-12-29-17-8-9-24-18(17)21(27)23-11-10-22(13-16(23)20(24)26)19(25)14-4-6-15(28-2)7-5-14/h3-7,16-18H,1,8-13H2,2H3/t16-,17-,18+/m1/s1.
What are the key properties of (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 399.45 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,9R)-11-(4-methoxybenzoyl)-4-prop-2-enoxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 11887551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).