2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H30N6O3S — CID 158218180

About 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 158218180) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 158218180
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1
• InChI: InChI=1S/C26H30N6O3S/c1-17-8-9-22-21(14-17)25(34)31(3)23-16-27-26(29-24(23)30(22)2)28-18-6-5-7-20(15-18)36(4,35)32-12-10-19(33)11-13-32/h5-9,14-16,19,33H,4,10-13H2,1-3H3,(H,27,28,29)
• InChIKey: ZYQYJYHQLJEAMP-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 158218180) is 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCC(O)CC1.

What is the InChIKey of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is ZYQYJYHQLJEAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-17-8-9-22-21(14-17)25(34)31(3)23-16-27-26(29-24(23)30(22)2)28-18-6-5-7-20(15-18)36(4,35)32-12-10-19(33)11-13-32/h5-9,14-16,19,33H,4,10-13H2,1-3H3,(H,27,28,29).

What are the key properties of 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 506.63 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-hydroxypiperidin-1-yl)-methylidene-oxo-λ6-sulfanyl]anilino]-5,8,11-trimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158218180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).