5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C27H23N5O6 — CID 172525595

IUPAC5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc3c4ccc(C=C5C(=O)N(C)C(=O)N(C)C5=O)cc4n(C)c3c2)C(=O)N(C)C1=O
InChIInChI=1S/C27H23N5O6/c1-28-20-12-14(10-18-22(33)29(2)26(37)30(3)23(18)34)6-8-16(20)17-9-7-15(13-21(17)28)11-19-24(35)31(4)27(38)32(5)25(19)36/h6-13H,1-5H3
InChIKeySHCYAYSXCKHPRH-UHFFFAOYSA-N
MW513.51 g/mol
LogP2.20
Rot. Bonds2

About 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 172525595) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID172525595
Molecular FormulaC27H23N5O6
Molecular Weight513.51 g/mol
Exact Mass513.16
IUPAC Name5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccc3c4ccc(C=C5C(=O)N(C)C(=O)N(C)C5=O)cc4n(C)c3c2)C(=O)N(C)C1=O
InChIInChI=1S/C27H23N5O6/c1-28-20-12-14(10-18-22(33)29(2)26(37)30(3)23(18)34)6-8-16(20)17-9-7-15(13-21(17)28)11-19-24(35)31(4)27(38)32(5)25(19)36/h6-13H,1-5H3
InChIKeySHCYAYSXCKHPRH-UHFFFAOYSA-N
XLogP2.20
TPSA120.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 172525595) is 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccc3c4ccc(C=C5C(=O)N(C)C(=O)N(C)C5=O)cc4n(C)c3c2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is SHCYAYSXCKHPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O6/c1-28-20-12-14(10-18-22(33)29(2)26(37)30(3)23(18)34)6-8-16(20)17-9-7-15(13-21(17)28)11-19-24(35)31(4)27(38)32(5)25(19)36/h6-13H,1-5H3.
What are the key properties of 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 513.51 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-9-methylcarbazol-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 172525595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).