(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

C21H20N8O2S — CID 122434453

IUPAC(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS1(=O)=NN=CN21
InChIInChI=1S/C21H20N8O2S/c1-12-4-5-17-15(6-12)13(2)31-19-7-14(9-24-21(19)23)20-16(26-28(3)18(20)8-22)10-32(30)27-25-11-29(17)32/h4-7,9,11,13H,10H2,1-3H3,(H2,23,24)/t13-,32?/m1/s1
InChIKeySODYIWGCNXYXMY-AOODYEMOSA-N
MW448.51 g/mol
LogP3.04
Rot. Bonds

About (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 122434453) has the molecular formula C21H20N8O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID122434453
Molecular FormulaC21H20N8O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS1(=O)=NN=CN21
InChIInChI=1S/C21H20N8O2S/c1-12-4-5-17-15(6-12)13(2)31-19-7-14(9-24-21(19)23)20-16(26-28(3)18(20)8-22)10-32(30)27-25-11-29(17)32/h4-7,9,11,13H,10H2,1-3H3,(H2,23,24)/t13-,32?/m1/s1
InChIKeySODYIWGCNXYXMY-AOODYEMOSA-N
XLogP3.04
TPSA134.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 122434453) is (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CS1(=O)=NN=CN21.
What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is SODYIWGCNXYXMY-AOODYEMOSA-N. The full InChI is InChI=1S/C21H20N8O2S/c1-12-4-5-17-15(6-12)13(2)31-19-7-14(9-24-21(19)23)20-16(26-28(3)18(20)8-22)10-32(30)27-25-11-29(17)32/h4-7,9,11,13H,10H2,1-3H3,(H2,23,24)/t13-,32?/m1/s1.
What are the key properties of (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 448.51 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-4,16,19-trimethyl-8-oxo-20-oxa-8λ6-thia-4,5,9,10,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 122434453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).