(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile

C21H20N6O2 — CID 89808089

IUPAC(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile
SMILESC[C@@H]1C2=CC=CC=C2C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
InChIInChI=1S/C21H20N6O2/c1-12-14-6-4-5-7-15(14)21(28)26(2)11-16-19(17(9-22)27(3)25-16)13-8-18(29-12)20(23)24-10-13/h4-8,10,12H,11H2,1-3H3,(H2,23,24)/t12-/m1/s1
InChIKeyAEUZLDSGYXKDAO-GFCCVEGCSA-N
MW388.40 g/mol
LogP1.40
Rot. Bonds

About (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile

(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile (PubChem CID 89808089) has the molecular formula C21H20N6O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile
PubChem CID89808089
Molecular FormulaC21H20N6O2
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile
SMILESC[C@@H]1C2=CC=CC=C2C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
InChIInChI=1S/C21H20N6O2/c1-12-14-6-4-5-7-15(14)21(28)26(2)11-16-19(17(9-22)27(3)25-16)13-8-18(29-12)20(23)24-10-13/h4-8,10,12H,11H2,1-3H3,(H2,23,24)/t12-/m1/s1
InChIKeyAEUZLDSGYXKDAO-GFCCVEGCSA-N
XLogP1.40
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity665

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile (CID 89808089) is (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile is C[C@@H]1C2=CC=CC=C2C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C.
What is the InChIKey of (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile?
The InChIKey is AEUZLDSGYXKDAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12-14-6-4-5-7-15(14)21(28)26(2)11-16-19(17(9-22)27(3)25-16)13-8-18(29-12)20(23)24-10-13/h4-8,10,12H,11H2,1-3H3,(H2,23,24)/t12-/m1/s1.
What are the key properties of (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile?
(16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile has a molecular weight of 388.40 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10,12,14,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 89808089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).