(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile

C22H21N7O3S — CID 122434376

IUPAC(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CC(=O)N=S21=O
InChIInChI=1S/C22H21N7O3S/c1-12-4-5-19-15(6-12)13(2)32-18-7-14(9-25-22(18)24)21-16(26-28(3)17(21)8-23)10-29-11-20(30)27-33(19,29)31/h4-7,9,13H,10-11H2,1-3H3,(H2,24,25)/t13-,33?/m1/s1
InChIKeyKQTKSLRQYBTUOS-DFRYRJRCSA-N
MW463.52 g/mol
LogP2.48
Rot. Bonds

About (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile

(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile (PubChem CID 122434376) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
PubChem CID122434376
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CC(=O)N=S21=O
InChIInChI=1S/C22H21N7O3S/c1-12-4-5-19-15(6-12)13(2)32-18-7-14(9-25-22(18)24)21-16(26-28(3)17(21)8-23)10-29-11-20(30)27-33(19,29)31/h4-7,9,13H,10-11H2,1-3H3,(H2,24,25)/t13-,33?/m1/s1
InChIKeyKQTKSLRQYBTUOS-DFRYRJRCSA-N
XLogP2.48
TPSA139.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-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-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile (CID 122434376) is (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CC(=O)N=S21=O.
What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
The InChIKey is KQTKSLRQYBTUOS-DFRYRJRCSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-12-4-5-19-15(6-12)13(2)32-18-7-14(9-25-22(18)24)21-16(26-28(3)17(21)8-23)10-29-11-20(30)27-33(19,29)31/h4-7,9,13H,10-11H2,1-3H3,(H2,24,25)/t13-,33?/m1/s1.
What are the key properties of (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile?
(19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile has a molecular weight of 463.52 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-4,16,19-trimethyl-10,12-dioxo-20-oxa-12λ6-thia-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,11,13(18),14,16,21,23-nonaene-3-carbonitrile is sourced from PubChem (CID 122434376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).