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

C26H30N4O5 — CID 99975586

IUPAC5-[(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
SMILESCOc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C26H30N4O5/c1-27-23(32)26(24(33)28(2)25(27)34,12-17-7-9-20(35-3)10-8-17)16-29-13-18-11-19(15-29)21-5-4-6-22(31)30(21)14-18/h4-10,18-19H,11-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyMPSIKNFPTHKSLH-RBUKOAKNSA-N
MW478.55 g/mol
LogP1.56
Rot. Bonds5

About 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

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 (PubChem CID 99975586) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID99975586
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name5-[(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
SMILESCOc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C26H30N4O5/c1-27-23(32)26(24(33)28(2)25(27)34,12-17-7-9-20(35-3)10-8-17)16-29-13-18-11-19(15-29)21-5-4-6-22(31)30(21)14-18/h4-10,18-19H,11-16H2,1-3H3/t18-,19+/m0/s1
InChIKeyMPSIKNFPTHKSLH-RBUKOAKNSA-N
XLogP1.56
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-[(4-prop-2-enoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 131664705
1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-5-[(2,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3381522
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-[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
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
(5S)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)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 163071288
(5R)-1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)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 163071289
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-[(4-methoxy-3-phenylmethoxyphenyl)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 163069707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is MPSIKNFPTHKSLH-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-27-23(32)26(24(33)28(2)25(27)34,12-17-7-9-20(35-3)10-8-17)16-29-13-18-11-19(15-29)21-5-4-6-22(31)30(21)14-18/h4-10,18-19H,11-16H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.55 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99975586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).