1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol

C21H29BrN4OS3 — CID 172596293

About 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol

1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol (PubChem CID 172596293) has the molecular formula C21H29BrN4OS3 and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
• PubChem CID: 172596293
• Molecular Formula: C21H29BrN4OS3
• Molecular Weight: 529.60 g/mol
• Exact Mass: 528.07
• IUPAC Name: 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
• SMILES: CCS(S)(S)c1nc(N2CCCC(O)C2)c2c3c(c(Br)c(C)c2n1)=NC(C)C(C)C=3
• InChI: InChI=1S/C21H29BrN4OS3/c1-5-30(28,29)21-24-18-12(3)17(22)19-15(9-11(2)13(4)23-19)16(18)20(25-21)26-8-6-7-14(27)10-26/h9,11,13-14,27-29H,5-8,10H2,1-4H3
• InChIKey: CTGGZRNMVHRBDL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 61.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

The IUPAC name of 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol (CID 172596293) is 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol.

What is the SMILES notation for 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

The canonical SMILES for 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol is CCS(S)(S)c1nc(N2CCCC(O)C2)c2c3c(c(Br)c(C)c2n1)=NC(C)C(C)C=3.

What is the InChIKey of 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

The InChIKey is CTGGZRNMVHRBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4OS3/c1-5-30(28,29)21-24-18-12(3)17(22)19-15(9-11(2)13(4)23-19)16(18)20(25-21)26-8-6-7-14(27)10-26/h9,11,13-14,27-29H,5-8,10H2,1-4H3.

What are the key properties of 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol?

1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol has a molecular weight of 529.60 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-3-[ethyl-bis(sulfanyl)-λ4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol is sourced from PubChem (CID 172596293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).