(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

C24H22N4O2 — CID 135760232

IUPAC(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
SMILESCC[C@@H](C)c1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H22N4O2/c1-3-12(2)13-8-10-14(11-9-13)17-18-20(15-6-4-5-7-16(15)21(18)29)26-22-19(17)23(30)28-24(25)27-22/h4-12,17H,3H2,1-2H3,(H4,25,26,27,28,30)/t12-,17-/m1/s1
InChIKeySMVILGAUYCTKEA-SJKOYZFVSA-N
MW398.47 g/mol
LogP4.03
Rot. Bonds3

About (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

(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 (PubChem CID 135760232) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135760232
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(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
SMILESCC[C@@H](C)c1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H22N4O2/c1-3-12(2)13-8-10-14(11-9-13)17-18-20(15-6-4-5-7-16(15)21(18)29)26-22-19(17)23(30)28-24(25)27-22/h4-12,17H,3H2,1-2H3,(H4,25,26,27,28,30)/t12-,17-/m1/s1
InChIKeySMVILGAUYCTKEA-SJKOYZFVSA-N
XLogP4.03
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)c1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1.
What is the InChIKey of (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?
The InChIKey is SMVILGAUYCTKEA-SJKOYZFVSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-3-12(2)13-8-10-14(11-9-13)17-18-20(15-6-4-5-7-16(15)21(18)29)26-22-19(17)23(30)28-24(25)27-22/h4-12,17H,3H2,1-2H3,(H4,25,26,27,28,30)/t12-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.47 g/mol, XLogP of 4.03, 3 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-[(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 is sourced from PubChem (CID 135760232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).