(16R)-19-amino-8-ethyl-4,13,16-trimethyl-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 122434403

IUPAC(16R)-19-amino-8-ethyl-4,13,16-trimethyl-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
SMILESCCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O
InChIInChI=1S/C22H22N6O3/c1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17/h6-8,10,12,17H,5H2,1-4H3,(H2,24,25)/t12-,17?/m1/s1
InChIKeyOHLAWEFWTMBGMF-MTATWXBHSA-N
MW418.46 g/mol
LogP3.13
Rot. Bonds1

About (16R)-19-amino-8-ethyl-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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 122434403) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (16R)-19-amino-8-ethyl-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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 CID122434403
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(16R)-19-amino-8-ethyl-4,13,16-trimethyl-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
SMILESCCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O
InChIInChI=1S/C22H22N6O3/c1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17/h6-8,10,12,17H,5H2,1-4H3,(H2,24,25)/t12-,17?/m1/s1
InChIKeyOHLAWEFWTMBGMF-MTATWXBHSA-N
XLogP3.13
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
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-8-ethyl-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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 122434403) is (16R)-19-amino-8-ethyl-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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 CCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.
What is the InChIKey of (16R)-19-amino-8-ethyl-4,13,16-trimethyl-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 OHLAWEFWTMBGMF-MTATWXBHSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17/h6-8,10,12,17H,5H2,1-4H3,(H2,24,25)/t12-,17?/m1/s1.
What are the key properties of (16R)-19-amino-8-ethyl-4,13,16-trimethyl-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-8-ethyl-4,13,16-trimethyl-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, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-ethyl-4,13,16-trimethyl-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 122434403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).