(16R)-19-amino-4,8,8,13,16-pentamethyl-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

C22H22N6O3 — CID 122434402

IUPAC(16R)-19-amino-4,8,8,13,16-pentamethyl-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)(C)C2=O
InChIInChI=1S/C22H22N6O3/c1-11-6-7-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(5)27-20(17)31-22(3,4)18(13)29/h6-8,10,12H,1-5H3,(H2,24,25)/t12-/m1/s1
InChIKeyFEOQGYVDACDFIX-GFCCVEGCSA-N
MW418.46 g/mol
LogP3.13
Rot. Bonds

About (16R)-19-amino-4,8,8,13,16-pentamethyl-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-4,8,8,13,16-pentamethyl-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 122434402) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (16R)-19-amino-4,8,8,13,16-pentamethyl-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-4,8,8,13,16-pentamethyl-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 CID122434402
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(16R)-19-amino-4,8,8,13,16-pentamethyl-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)(C)C2=O
InChIInChI=1S/C22H22N6O3/c1-11-6-7-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(5)27-20(17)31-22(3,4)18(13)29/h6-8,10,12H,1-5H3,(H2,24,25)/t12-/m1/s1
InChIKeyFEOQGYVDACDFIX-GFCCVEGCSA-N
XLogP3.13
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (16R)-19-amino-4,8,8,13,16-pentamethyl-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-4,8,8,13,16-pentamethyl-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-4,8,8,13,16-pentamethyl-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 122434402) is (16R)-19-amino-4,8,8,13,16-pentamethyl-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-4,8,8,13,16-pentamethyl-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-4,8,8,13,16-pentamethyl-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)(C)C2=O.
What is the InChIKey of (16R)-19-amino-4,8,8,13,16-pentamethyl-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 FEOQGYVDACDFIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-11-6-7-13-14(8-11)12(2)30-21-19(24)25-10-15(26-21)17-16(9-23)28(5)27-20(17)31-22(3,4)18(13)29/h6-8,10,12H,1-5H3,(H2,24,25)/t12-/m1/s1.
What are the key properties of (16R)-19-amino-4,8,8,13,16-pentamethyl-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-4,8,8,13,16-pentamethyl-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 418.46 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,8,8,13,16-pentamethyl-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 122434402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).