4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid

C24H27N3O3S — CID 87999696

IUPAC4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid
SMILESCC(c1ccc(S(=O)(=O)O)cc1)N1CNC2=C(CN(CC#Cc3ccccc3)CC2)C1
InChIInChI=1S/C24H27N3O3S/c1-19(21-9-11-23(12-10-21)31(28,29)30)27-17-22-16-26(15-13-24(22)25-18-27)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,19,25H,13-18H2,1H3,(H,28,29,30)
InChIKeyDFBZSKQORDYHJK-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.87
Rot. Bonds4

About 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid

4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid (PubChem CID 87999696) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid
PubChem CID87999696
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid
SMILESCC(c1ccc(S(=O)(=O)O)cc1)N1CNC2=C(CN(CC#Cc3ccccc3)CC2)C1
InChIInChI=1S/C24H27N3O3S/c1-19(21-9-11-23(12-10-21)31(28,29)30)27-17-22-16-26(15-13-24(22)25-18-27)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,19,25H,13-18H2,1H3,(H,28,29,30)
InChIKeyDFBZSKQORDYHJK-UHFFFAOYSA-N
XLogP2.87
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid?
The IUPAC name of 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid (CID 87999696) is 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid is CC(c1ccc(S(=O)(=O)O)cc1)N1CNC2=C(CN(CC#Cc3ccccc3)CC2)C1.
What is the InChIKey of 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid?
The InChIKey is DFBZSKQORDYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-19(21-9-11-23(12-10-21)31(28,29)30)27-17-22-16-26(15-13-24(22)25-18-27)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,19,25H,13-18H2,1H3,(H,28,29,30).
What are the key properties of 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid?
4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid has a molecular weight of 437.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(3-phenylprop-2-ynyl)-1,2,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-3-yl]ethyl]benzenesulfonic acid is sourced from PubChem (CID 87999696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).