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

C22H22N4O4 — CID 71183122

IUPAC5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid
SMILESC[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)O)c2)CN1C(=O)C1CCC1
InChIInChI=1S/C22H22N4O4/c1-13-9-17-18(11-26(13)21(27)14-3-2-4-14)23-12-24-20(17)30-16-5-6-19-15(10-16)7-8-25(19)22(28)29/h5-8,10,12-14H,2-4,9,11H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyLDACUJPHTNNBMM-ZDUSSCGKSA-N
MW406.44 g/mol
LogP3.82
Rot. Bonds3

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

5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid (PubChem CID 71183122) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid
PubChem CID71183122
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid
SMILESC[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)O)c2)CN1C(=O)C1CCC1
InChIInChI=1S/C22H22N4O4/c1-13-9-17-18(11-26(13)21(27)14-3-2-4-14)23-12-24-20(17)30-16-5-6-19-15(10-16)7-8-25(19)22(28)29/h5-8,10,12-14H,2-4,9,11H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyLDACUJPHTNNBMM-ZDUSSCGKSA-N
XLogP3.82
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
The IUPAC name of 5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid (CID 71183122) is 5-[[(6S)-7-(cyclobutanecarbonyl)-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-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
The canonical SMILES for 5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid is C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)O)c2)CN1C(=O)C1CCC1.
What is the InChIKey of 5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
The InChIKey is LDACUJPHTNNBMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-9-17-18(11-26(13)21(27)14-3-2-4-14)23-12-24-20(17)30-16-5-6-19-15(10-16)7-8-25(19)22(28)29/h5-8,10,12-14H,2-4,9,11H2,1H3,(H,28,29)/t13-/m0/s1.
What are the key properties of 5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S)-7-(cyclobutanecarbonyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid is sourced from PubChem (CID 71183122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).