(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile

C21H22N8O2S — CID 159331143

IUPAC(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCN=S21=O
InChIInChI=1S/C21H22N8O2S/c1-12-4-5-18-14(8-12)13(2)31-21-20(23)24-10-15(26-21)19-16(27-28(3)17(19)9-22)11-29-7-6-25-32(18,29)30/h4-5,8,10,13H,6-7,11H2,1-3H3,(H2,23,24)/t13-,32?/m1/s1
InChIKeyATFKZXVNJWZSCW-AOODYEMOSA-N
MW450.53 g/mol
LogP2.35
Rot. Bonds

About (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile

(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile (PubChem CID 159331143) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
PubChem CID159331143
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCN=S21=O
InChIInChI=1S/C21H22N8O2S/c1-12-4-5-18-14(8-12)13(2)31-21-20(23)24-10-15(26-21)19-16(27-28(3)17(19)9-22)11-29-7-6-25-32(18,29)30/h4-5,8,10,13H,6-7,11H2,1-3H3,(H2,23,24)/t13-,32?/m1/s1
InChIKeyATFKZXVNJWZSCW-AOODYEMOSA-N
XLogP2.35
TPSA135.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile (CID 159331143) is (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN1CCN=S21=O.
What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
The InChIKey is ATFKZXVNJWZSCW-AOODYEMOSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-12-4-5-18-14(8-12)13(2)31-21-20(23)24-10-15(26-21)19-16(27-28(3)17(19)9-22)11-29-7-6-25-32(18,29)30/h4-5,8,10,13H,6-7,11H2,1-3H3,(H2,23,24)/t13-,32?/m1/s1.
What are the key properties of (19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile?
(19R)-22-amino-4,16,19-trimethyl-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile has a molecular weight of 450.53 g/mol, XLogP of 2.35, 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-12-oxo-20-oxa-12λ6-thia-4,5,8,11,23,25-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(24),2,5,11,13(18),14,16,21(25),22-nonaene-3-carbonitrile is sourced from PubChem (CID 159331143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).