(5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C21H21N3O4 — CID 1414968

IUPAC(5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCOc1ccc2c(c1)C[C@@]1(CN2C)C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H21N3O4/c1-13-4-6-15(7-5-13)24-19(26)21(18(25)22-20(24)27)11-14-10-16(28-3)8-9-17(14)23(2)12-21/h4-10H,11-12H2,1-3H3,(H,22,25,27)/t21-/m1/s1
InChIKeyDDAKOTHPMXHPST-OAQYLSRUSA-N
MW379.42 g/mol
LogP2.27
Rot. Bonds2

About (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 1414968) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID1414968
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCOc1ccc2c(c1)C[C@@]1(CN2C)C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H21N3O4/c1-13-4-6-15(7-5-13)24-19(26)21(18(25)22-20(24)27)11-14-10-16(28-3)8-9-17(14)23(2)12-21/h4-10H,11-12H2,1-3H3,(H,22,25,27)/t21-/m1/s1
InChIKeyDDAKOTHPMXHPST-OAQYLSRUSA-N
XLogP2.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 1414968) is (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is COc1ccc2c(c1)C[C@@]1(CN2C)C(=O)NC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is DDAKOTHPMXHPST-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-4-6-15(7-5-13)24-19(26)21(18(25)22-20(24)27)11-14-10-16(28-3)8-9-17(14)23(2)12-21/h4-10H,11-12H2,1-3H3,(H,22,25,27)/t21-/m1/s1.
What are the key properties of (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 379.42 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6'-methoxy-1'-methyl-1-(4-methylphenyl)spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 1414968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).