(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C21H20N6O3 — CID 122434415

IUPAC(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O
InChIInChI=1S/C21H20N6O3/c1-10-5-6-13-14(7-10)11(2)29-21-19(23)24-9-15(25-21)17-16(8-22)27(4)26-20(17)30-12(3)18(13)28/h5-7,9,11-12H,1-4H3,(H2,23,24)/t11-,12?/m1/s1
InChIKeyIQBMCAOVOQEPLL-JHJMLUEUSA-N
MW404.43 g/mol
LogP2.74
Rot. Bonds

About (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 122434415) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID122434415
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O
InChIInChI=1S/C21H20N6O3/c1-10-5-6-13-14(7-10)11(2)29-21-19(23)24-9-15(25-21)17-16(8-22)27(4)26-20(17)30-12(3)18(13)28/h5-7,9,11-12H,1-4H3,(H2,23,24)/t11-,12?/m1/s1
InChIKeyIQBMCAOVOQEPLL-JHJMLUEUSA-N
XLogP2.74
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 122434415) is (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(C)C2=O.
What is the InChIKey of (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The InChIKey is IQBMCAOVOQEPLL-JHJMLUEUSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-10-5-6-13-14(7-10)11(2)29-21-19(23)24-9-15(25-21)17-16(8-22)27(4)26-20(17)30-12(3)18(13)28/h5-7,9,11-12H,1-4H3,(H2,23,24)/t11-,12?/m1/s1.
What are the key properties of (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 122434415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).