(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C20H21N7O2S — CID 122434160

IUPAC(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILES[H]N=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2N1
InChIInChI=1S/C20H21N7O2S/c1-11-4-5-15-14(6-11)12(2)29-18-7-13(9-24-20(18)22)19-16(10-30(23,28)26-15)25-27(3)17(19)8-21/h4-7,9,12H,10H2,1-3H3,(H2,22,24)(H2,23,26,28)/t12-,30?/m1/s1
InChIKeyUPINXOYOKJNZRI-KTDAUSLXSA-N
MW423.50 g/mol
LogP3.27
Rot. Bonds

About (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 122434160) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID122434160
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILES[H]N=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2N1
InChIInChI=1S/C20H21N7O2S/c1-11-4-5-15-14(6-11)12(2)29-18-7-13(9-24-20(18)22)19-16(10-30(23,28)26-15)25-27(3)17(19)8-21/h4-7,9,12H,10H2,1-3H3,(H2,22,24)(H2,23,26,28)/t12-,30?/m1/s1
InChIKeyUPINXOYOKJNZRI-KTDAUSLXSA-N
XLogP3.27
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 122434160) is (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is [H]N=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2N1.
What is the InChIKey of (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is UPINXOYOKJNZRI-KTDAUSLXSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-11-4-5-15-14(6-11)12(2)29-18-7-13(9-24-20(18)22)19-16(10-30(23,28)26-15)25-27(3)17(19)8-21/h4-7,9,12H,10H2,1-3H3,(H2,22,24)(H2,23,26,28)/t12-,30?/m1/s1.
What are the key properties of (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
(16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 423.50 g/mol, XLogP of 3.27, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-imino-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 122434160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).