5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

C25H28N5O6- — CID 163134560

IUPAC5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(Cc2ccc(N([O-])O)cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O
InChIInChI=1S/C25H28N5O6/c1-26-22(32)25(23(33)27(2)24(26)34,11-16-6-8-19(9-7-16)30(35)36)15-28-12-17-10-18(14-28)20-4-3-5-21(31)29(20)13-17/h3-9,17-18,35H,10-15H2,1-2H3/q-1/t17-,18-/m0/s1
InChIKeySDGFVFGLACYXFN-ROUUACIJSA-N
MW494.53 g/mol
LogP1.24
Rot. Bonds5

About 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 163134560) has the molecular formula C25H28N5O6- and a molecular weight of 494.53 g/mol. Its IUPAC name is 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID163134560
Molecular FormulaC25H28N5O6-
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C(Cc2ccc(N([O-])O)cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O
InChIInChI=1S/C25H28N5O6/c1-26-22(32)25(23(33)27(2)24(26)34,11-16-6-8-19(9-7-16)30(35)36)15-28-12-17-10-18(14-28)20-4-3-5-21(31)29(20)13-17/h3-9,17-18,35H,10-15H2,1-2H3/q-1/t17-,18-/m0/s1
InChIKeySDGFVFGLACYXFN-ROUUACIJSA-N
XLogP1.24
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

1,3-dimethyl-5-[(4-nitrophenyl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 44891294
5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 99975586
5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 162999058
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CID 131664705
1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-[(4-propan-2-yloxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 50903750
1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 50904069
5-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 163013874
5-(1,2-dihydroacenaphthylen-5-ylmethyl)-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 163079630
5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione
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CID 3381522
1,3-dimethyl-5-[(1-methylindol-3-yl)methyl]-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 98135179
5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50903910

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 163134560) is 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is CN1C(=O)N(C)C(=O)C(Cc2ccc(N([O-])O)cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O.
What is the InChIKey of 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is SDGFVFGLACYXFN-ROUUACIJSA-N. The full InChI is InChI=1S/C25H28N5O6/c1-26-22(32)25(23(33)27(2)24(26)34,11-16-6-8-19(9-7-16)30(35)36)15-28-12-17-10-18(14-28)20-4-3-5-21(31)29(20)13-17/h3-9,17-18,35H,10-15H2,1-2H3/q-1/t17-,18-/m0/s1.
What are the key properties of 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione?
5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 494.53 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 163134560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).