22-amino-5,10,16,19-tetramethyl-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

C24H22N6OS — CID 164960323

IUPAC22-amino-5,10,16,19-tetramethyl-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)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2
InChIInChI=1S/C24H22N6OS/c1-12-5-6-16-17(7-12)13(2)31-20-8-15(11-27-24(20)26)22-18(10-25)29-30(4)19(22)9-21-23(16)28-14(3)32-21/h5-8,11,13H,9H2,1-4H3,(H2,26,27)
InChIKeyRVORWRMGJRCUHL-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.72
Rot. Bonds

About 22-amino-5,10,16,19-tetramethyl-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-5,10,16,19-tetramethyl-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 164960323) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 22-amino-5,10,16,19-tetramethyl-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-5,10,16,19-tetramethyl-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 CID164960323
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name22-amino-5,10,16,19-tetramethyl-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)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2
InChIInChI=1S/C24H22N6OS/c1-12-5-6-16-17(7-12)13(2)31-20-8-15(11-27-24(20)26)22-18(10-25)29-30(4)19(22)9-21-23(16)28-14(3)32-21/h5-8,11,13H,9H2,1-4H3,(H2,26,27)
InChIKeyRVORWRMGJRCUHL-UHFFFAOYSA-N
XLogP4.72
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 22-amino-5,10,16,19-tetramethyl-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-5,10,16,19-tetramethyl-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-5,10,16,19-tetramethyl-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 164960323) is 22-amino-5,10,16,19-tetramethyl-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-5,10,16,19-tetramethyl-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-5,10,16,19-tetramethyl-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)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1sc(C)nc1-2.
What is the InChIKey of 22-amino-5,10,16,19-tetramethyl-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 RVORWRMGJRCUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-12-5-6-16-17(7-12)13(2)31-20-8-15(11-27-24(20)26)22-18(10-25)29-30(4)19(22)9-21-23(16)28-14(3)32-21/h5-8,11,13H,9H2,1-4H3,(H2,26,27).
What are the key properties of 22-amino-5,10,16,19-tetramethyl-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-5,10,16,19-tetramethyl-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 442.55 g/mol, XLogP of 4.72, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-5,10,16,19-tetramethyl-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 164960323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).