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

About 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

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 (PubChem CID 131664705) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	131664705
Molecular Formula	C28H32N4O5
Molecular Weight	504.59 g/mol
Exact Mass	504.24
IUPAC Name	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
SMILES	C=CCOc1ccc(CC2(CN3CC4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1
InChI	InChI=1S/C28H32N4O5/c1-4-12-37-22-10-8-19(9-11-22)14-28(25(34)29(2)27(36)30(3)26(28)35)18-31-15-20-13-21(17-31)23-6-5-7-24(33)32(23)16-20/h4-11,20-21H,1,12-18H2,2-3H3/t20?,21-/m1/s1
InChIKey	NIGRPUQKLBRZCR-BPGUCPLFSA-N
XLogP	2.11
TPSA	92.16 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOc1ccc(CC2(CN3CC4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1.

What is the InChIKey of 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?

The InChIKey is NIGRPUQKLBRZCR-BPGUCPLFSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-4-12-37-22-10-8-19(9-11-22)14-28(25(34)29(2)27(36)30(3)26(28)35)18-31-15-20-13-21(17-31)23-6-5-7-24(33)32(23)16-20/h4-11,20-21H,1,12-18H2,2-3H3/t20?,21-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 504.59 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 131664705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).