(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

C24H27N3O4 — CID 7174749

IUPAC(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESC=CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H27N3O4/c1-6-11-31-17-10-8-7-9-14(17)18-19-15(12-24(2,3)13-16(19)28)25-21-20(18)22(29)27(5)23(30)26(21)4/h6-10,18,25H,1,11-13H2,2-5H3/t18-/m0/s1
InChIKeyZFRADEHVPXXWKF-SFHVURJKSA-N
MW421.50 g/mol
LogP2.85
Rot. Bonds4

About (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione

(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 7174749) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID7174749
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESC=CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H27N3O4/c1-6-11-31-17-10-8-7-9-14(17)18-19-15(12-24(2,3)13-16(19)28)25-21-20(18)22(29)27(5)23(30)26(21)4/h6-10,18,25H,1,11-13H2,2-5H3/t18-/m0/s1
InChIKeyZFRADEHVPXXWKF-SFHVURJKSA-N
XLogP2.85
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
(5R)-1,3,8,8-tetramethyl-5-(3-phenoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 41092551
(5S)-5-(3-fluorophenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172499
(5R)-1,3,8,8-tetramethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172524
5-(3,4-dimethylphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 172561942
4-[(5S)-1,3,8,8-tetramethyl-2,4,6-trioxo-5,7,9,10-tetrahydropyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7172507
(5S)-5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7172513
3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 3898358
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878068
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-prop-2-enoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7259144
9-(2-ethoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072569

Frequently Asked Questions

What is the IUPAC name of (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 7174749) is (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is C=CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is ZFRADEHVPXXWKF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-6-11-31-17-10-8-7-9-14(17)18-19-15(12-24(2,3)13-16(19)28)25-21-20(18)22(29)27(5)23(30)26(21)4/h6-10,18,25H,1,11-13H2,2-5H3/t18-/m0/s1.
What are the key properties of (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 421.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3,8,8-tetramethyl-5-(2-prop-2-enoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 7174749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).