(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

C21H16N4O2 — CID 136875087

IUPAC(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESCc1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H16N4O2/c1-10-6-8-11(9-7-10)14-15-17(12-4-2-3-5-13(12)18(15)26)23-19-16(14)20(27)25-21(22)24-19/h2-9,14H,1H3,(H4,22,23,24,25,27)/t14-/m1/s1
InChIKeyZTPLQYDLTLOZBX-CQSZACIVSA-N
MW356.39 g/mol
LogP2.83
Rot. Bonds1

About (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (PubChem CID 136875087) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.

Molecular Properties

Compound Name(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
PubChem CID136875087
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESCc1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H16N4O2/c1-10-6-8-11(9-7-10)14-15-17(12-4-2-3-5-13(12)18(15)26)23-19-16(14)20(27)25-21(22)24-19/h2-9,14H,1H3,(H4,22,23,24,25,27)/t14-/m1/s1
InChIKeyZTPLQYDLTLOZBX-CQSZACIVSA-N
XLogP2.83
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione with MolForge

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Related Compounds

(2S)-6-amino-2-(4-fluorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135760270
6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524251
6-amino-2-(4-chlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524250
(2R)-6-amino-2-[4-[(2R)-butan-2-yl]phenyl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135760232
6-amino-2-(2,4-dichlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524268
12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
CID 139222666
(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135622827
2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135629407
(2S)-2-phenyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 704137
(2S)-2-(4-fluorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1072417
2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 4587720
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The IUPAC name of (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (CID 136875087) is (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.
What is the SMILES notation for (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The canonical SMILES for (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is Cc1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1.
What is the InChIKey of (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The InChIKey is ZTPLQYDLTLOZBX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-10-6-8-11(9-7-10)14-15-17(12-4-2-3-5-13(12)18(15)26)23-19-16(14)20(27)25-21(22)24-19/h2-9,14H,1H3,(H4,22,23,24,25,27)/t14-/m1/s1.
What are the key properties of (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione has a molecular weight of 356.39 g/mol, XLogP of 2.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is sourced from PubChem (CID 136875087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).