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

C21H23N5O4 — CID 71149397

IUPAC5-[[(6S)-7-(2-amino-2-methylpropanoyl)-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)C(C)(C)N
InChIInChI=1S/C21H23N5O4/c1-12-8-15-16(10-26(12)19(27)21(2,3)22)23-11-24-18(15)30-14-4-5-17-13(9-14)6-7-25(17)20(28)29/h4-7,9,11-12H,8,10,22H2,1-3H3,(H,28,29)/t12-/m0/s1
InChIKeyWMRSLWJGRYHCEO-LBPRGKRZSA-N
MW409.45 g/mol
LogP2.76
Rot. Bonds3

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

5-[[(6S)-7-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid (PubChem CID 71149397) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-[[(6S)-7-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(6S)-7-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid
PubChem CID71149397
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name5-[[(6S)-7-(2-amino-2-methylpropanoyl)-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)C(C)(C)N
InChIInChI=1S/C21H23N5O4/c1-12-8-15-16(10-26(12)19(27)21(2,3)22)23-11-24-18(15)30-14-4-5-17-13(9-14)6-7-25(17)20(28)29/h4-7,9,11-12H,8,10,22H2,1-3H3,(H,28,29)/t12-/m0/s1
InChIKeyWMRSLWJGRYHCEO-LBPRGKRZSA-N
XLogP2.76
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6S)-7-(2-amino-2-methylpropanoyl)-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-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid (CID 71149397) is 5-[[(6S)-7-(2-amino-2-methylpropanoyl)-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-(2-amino-2-methylpropanoyl)-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-(2-amino-2-methylpropanoyl)-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)C(C)(C)N.
What is the InChIKey of 5-[[(6S)-7-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
The InChIKey is WMRSLWJGRYHCEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-8-15-16(10-26(12)19(27)21(2,3)22)23-11-24-18(15)30-14-4-5-17-13(9-14)6-7-25(17)20(28)29/h4-7,9,11-12H,8,10,22H2,1-3H3,(H,28,29)/t12-/m0/s1.
What are the key properties of 5-[[(6S)-7-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid?
5-[[(6S)-7-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S)-7-(2-amino-2-methylpropanoyl)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxylic acid is sourced from PubChem (CID 71149397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).