5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone

C26H22N6O3S — CID 22711254

IUPAC5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc5c(n4)CCc4cnccc4-5)CC3)cc2c1
InChIInChI=1S/C26H22N6O3S/c1-2-17-3-5-22-19(13-17)14-24(29-22)36(34,35)32-11-9-31(10-12-32)26(33)25-28-16-21-20-7-8-27-15-18(20)4-6-23(21)30-25/h1,3,5,7-8,13-16,29H,4,6,9-12H2
InChIKeyXKAKMELTQXZQFC-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.25
Rot. Bonds3

About 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone

5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 22711254) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID22711254
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc5c(n4)CCc4cnccc4-5)CC3)cc2c1
InChIInChI=1S/C26H22N6O3S/c1-2-17-3-5-22-19(13-17)14-24(29-22)36(34,35)32-11-9-31(10-12-32)26(33)25-28-16-21-20-7-8-27-15-18(20)4-6-23(21)30-25/h1,3,5,7-8,13-16,29H,4,6,9-12H2
InChIKeyXKAKMELTQXZQFC-UHFFFAOYSA-N
XLogP2.25
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone (CID 22711254) is 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc5c(n4)CCc4cnccc4-5)CC3)cc2c1.
What is the InChIKey of 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is XKAKMELTQXZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-2-17-3-5-22-19(13-17)14-24(29-22)36(34,35)32-11-9-31(10-12-32)26(33)25-28-16-21-20-7-8-27-15-18(20)4-6-23(21)30-25/h1,3,5,7-8,13-16,29H,4,6,9-12H2.
What are the key properties of 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone?
5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 498.57 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydropyrido[4,3-f]quinazolin-3-yl-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22711254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).