(5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C29H29N3O3S — CID 135893718

About (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

(5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135893718) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

• Compound Name: (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• PubChem CID: 135893718
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
• SMILES: C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C29H29N3O3S/c1-4-14-36-28-31-26-25(27(34)32-28)23(24-21(30-26)15-29(2,3)16-22(24)33)19-10-12-20(13-11-19)35-17-18-8-6-5-7-9-18/h4-13,23H,1,14-17H2,2-3H3,(H2,30,31,32,34)/t23-/m0/s1
• InChIKey: GLPXUQPDTISTAI-QHCPKHFHSA-N
• XLogP: 5.83
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.83
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 (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The IUPAC name of (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135893718) is (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

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

The canonical SMILES for (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?

The InChIKey is GLPXUQPDTISTAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-4-14-36-28-31-26-25(27(34)32-28)23(24-21(30-26)15-29(2,3)16-22(24)33)19-10-12-20(13-11-19)35-17-18-8-6-5-7-9-18/h4-13,23H,1,14-17H2,2-3H3,(H2,30,31,32,34)/t23-/m0/s1.

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

(5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 499.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-8,8-dimethyl-5-(4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135893718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).