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

C24H29N3O6 — CID 41092554

IUPAC(5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C24H29N3O6/c1-24(2)10-13-18(14(28)11-24)17(12-8-15(31-5)20(33-7)16(9-12)32-6)19-21(25-13)26(3)23(30)27(4)22(19)29/h8-9,17,25H,10-11H2,1-7H3/t17-/m0/s1
InChIKeyCERUZWAKKIVHGP-KRWDZBQOSA-N
MW455.51 g/mol
LogP2.31
Rot. Bonds4

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

(5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 41092554) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID41092554
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
InChIInChI=1S/C24H29N3O6/c1-24(2)10-13-18(14(28)11-24)17(12-8-15(31-5)20(33-7)16(9-12)32-6)19-21(25-13)26(3)23(30)27(4)22(19)29/h8-9,17,25H,10-11H2,1-7H3/t17-/m0/s1
InChIKeyCERUZWAKKIVHGP-KRWDZBQOSA-N
XLogP2.31
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 41092554) is (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC.
What is the InChIKey of (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is CERUZWAKKIVHGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-24(2)10-13-18(14(28)11-24)17(12-8-15(31-5)20(33-7)16(9-12)32-6)19-21(25-13)26(3)23(30)27(4)22(19)29/h8-9,17,25H,10-11H2,1-7H3/t17-/m0/s1.
What are the key properties of (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione?
(5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 455.51 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3,8,8-tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 41092554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).