(19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

C23H20N6OS — CID 165095131

IUPAC(19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1csnc1-2
InChIInChI=1S/C23H20N6OS/c1-12-4-5-16-17(6-12)13(2)30-20-8-14(10-26-23(20)25)21-18(9-24)27-29(3)19(21)7-15-11-31-28-22(15)16/h4-6,8,10-11,13H,7H2,1-3H3,(H2,25,26)/t13-/m1/s1
InChIKeyXJGZXUHMTPCEAM-CYBMUJFWSA-N
MW428.52 g/mol
LogP4.41
Rot. Bonds

About (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 165095131) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID165095131
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name(19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1csnc1-2
InChIInChI=1S/C23H20N6OS/c1-12-4-5-16-17(6-12)13(2)30-20-8-14(10-26-23(20)25)21-18(9-24)27-29(3)19(21)7-15-11-31-28-22(15)16/h4-6,8,10-11,13H,7H2,1-3H3,(H2,25,26)/t13-/m1/s1
InChIKeyXJGZXUHMTPCEAM-CYBMUJFWSA-N
XLogP4.41
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(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-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (CID 165095131) is (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1csnc1-2.
What is the InChIKey of (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is XJGZXUHMTPCEAM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-12-4-5-16-17(6-12)13(2)30-20-8-14(10-26-23(20)25)21-18(9-24)27-29(3)19(21)7-15-11-31-28-22(15)16/h4-6,8,10-11,13H,7H2,1-3H3,(H2,25,26)/t13-/m1/s1.
What are the key properties of (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 428.52 g/mol, XLogP of 4.41, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-5,16,19-trimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 165095131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).