22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile

C23H20N6OS — CID 164950139

IUPAC22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2
InChIInChI=1S/C23H20N6OS/c1-12-4-5-16-15(6-12)11-30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(16)27-13(2)31-20/h4-7,10H,8,11H2,1-3H3,(H2,25,26)
InChIKeyAKJQUBLTZRJGFY-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.16
Rot. Bonds

About 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile

22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 164950139) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID164950139
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2
InChIInChI=1S/C23H20N6OS/c1-12-4-5-16-15(6-12)11-30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(16)27-13(2)31-20/h4-7,10H,8,11H2,1-3H3,(H2,25,26)
InChIKeyAKJQUBLTZRJGFY-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Analyze 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(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 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 164950139) is 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1ccc2c(c1)COc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2.
What is the InChIKey of 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is AKJQUBLTZRJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-12-4-5-16-15(6-12)11-30-19-7-14(10-26-23(19)25)21-17(9-24)28-29(3)18(21)8-20-22(16)27-13(2)31-20/h4-7,10H,8,11H2,1-3H3,(H2,25,26).
What are the key properties of 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile?
22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 428.52 g/mol, XLogP of 4.16, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-5,10,16-trimethyl-20-oxa-9-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 164950139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).