(19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile

C22H18N6OS — CID 165080440

IUPAC(19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1scnc1-2
InChIInChI=1S/C22H18N6OS/c1-12-3-4-15-16(5-12)13(2)29-18-6-14(8-25-22(18)24)21-17(7-23)26-10-28(21)9-19-20(15)27-11-30-19/h3-6,8,10-11,13H,9H2,1-2H3,(H2,24,25)/t13-/m1/s1
InChIKeyVAFBXNXFHDWEOM-CYBMUJFWSA-N
MW414.49 g/mol
LogP4.33
Rot. Bonds

About (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 165080440) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID165080440
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name(19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1scnc1-2
InChIInChI=1S/C22H18N6OS/c1-12-3-4-15-16(5-12)13(2)29-18-6-14(8-25-22(18)24)21-17(7-23)26-10-28(21)9-19-20(15)27-11-30-19/h3-6,8,10-11,13H,9H2,1-2H3,(H2,24,25)/t13-/m1/s1
InChIKeyVAFBXNXFHDWEOM-CYBMUJFWSA-N
XLogP4.33
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),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-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 165080440) is (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1scnc1-2.
What is the InChIKey of (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is VAFBXNXFHDWEOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-12-3-4-15-16(5-12)13(2)29-18-6-14(8-25-22(18)24)21-17(7-23)26-10-28(21)9-19-20(15)27-11-30-19/h3-6,8,10-11,13H,9H2,1-2H3,(H2,24,25)/t13-/m1/s1.
What are the key properties of (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 4.33, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16,19-dimethyl-20-oxa-9-thia-4,6,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 165080440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).