5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid

C19H17IN4O4 — CID 129018213

IUPAC5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid
SMILESCC1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)O)c2)CN1C(=O)CI
InChIInChI=1S/C19H17IN4O4/c1-11-6-14-15(9-24(11)17(25)8-20)21-10-22-18(14)28-13-2-3-16-12(7-13)4-5-23(16)19(26)27/h2-5,7,10-11H,6,8-9H2,1H3,(H,26,27)
InChIKeyYQZHJKZCQSFMKM-UHFFFAOYSA-N
MW492.27 g/mol
LogP3.46
Rot. Bonds3

About 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid

5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid (PubChem CID 129018213) has the molecular formula C19H17IN4O4 and a molecular weight of 492.27 g/mol. Its IUPAC name is 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid.

Molecular Properties

Compound Name5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid
PubChem CID129018213
Molecular FormulaC19H17IN4O4
Molecular Weight492.27 g/mol
Exact Mass492.03
IUPAC Name5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid
SMILESCC1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)O)c2)CN1C(=O)CI
InChIInChI=1S/C19H17IN4O4/c1-11-6-14-15(9-24(11)17(25)8-20)21-10-22-18(14)28-13-2-3-16-12(7-13)4-5-23(16)19(26)27/h2-5,7,10-11H,6,8-9H2,1H3,(H,26,27)
InChIKeyYQZHJKZCQSFMKM-UHFFFAOYSA-N
XLogP3.46
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
The IUPAC name of 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid (CID 129018213) is 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid.
What is the SMILES notation for 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
The canonical SMILES for 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid is CC1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)O)c2)CN1C(=O)CI.
What is the InChIKey of 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
The InChIKey is YQZHJKZCQSFMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4O4/c1-11-6-14-15(9-24(11)17(25)8-20)21-10-22-18(14)28-13-2-3-16-12(7-13)4-5-23(16)19(26)27/h2-5,7,10-11H,6,8-9H2,1H3,(H,26,27).
What are the key properties of 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid has a molecular weight of 492.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(2-iodoacetyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid is sourced from PubChem (CID 129018213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).