(5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C27H25N3O3S — CID 135915995

About (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135915995) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135915995
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
• SMILES: C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C27H25N3O3S/c1-2-15-34-27-29-25-24(26(32)30-27)22(23-20(28-25)9-6-10-21(23)31)18-11-13-19(14-12-18)33-16-17-7-4-3-5-8-17/h2-5,7-8,11-14,22H,1,6,9-10,15-16H2,(H2,28,29,30,32)/t22-/m1/s1
• InChIKey: XCLFRLMOSBRLLD-JOCHJYFZSA-N
• XLogP: 5.19
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135915995) is (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

What is the SMILES notation for (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The canonical SMILES for (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2.

What is the InChIKey of (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is XCLFRLMOSBRLLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-2-15-34-27-29-25-24(26(32)30-27)22(23-20(28-25)9-6-10-21(23)31)18-11-13-19(14-12-18)33-16-17-7-4-3-5-8-17/h2-5,7-8,11-14,22H,1,6,9-10,15-16H2,(H2,28,29,30,32)/t22-/m1/s1.

What are the key properties of (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?

(5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 471.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135915995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).