3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine

C22H22N6OS — CID 165057546

IUPAC3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1sncc1C2
InChIInChI=1S/C22H22N6OS/c1-4-28-20-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)21-15(11-25-30-21)8-18(20)26-27-28/h5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24)
InChIKeyNTPPJHXHBUPPHK-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.42
Rot. Bonds1

About 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine

3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165057546) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
PubChem CID165057546
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine
SMILESCCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1sncc1C2
InChIInChI=1S/C22H22N6OS/c1-4-28-20-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)21-15(11-25-30-21)8-18(20)26-27-28/h5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24)
InChIKeyNTPPJHXHBUPPHK-UHFFFAOYSA-N
XLogP4.42
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine (CID 165057546) is 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine is CCn1nnc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1sncc1C2.
What is the InChIKey of 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is NTPPJHXHBUPPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-4-28-20-14-9-19(22(23)24-10-14)29-13(3)17-7-12(2)5-6-16(17)21-15(11-25-30-21)8-18(20)26-27-28/h5-7,9-11,13H,4,8H2,1-3H3,(H2,23,24).
What are the key properties of 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine?
3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 418.53 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-16,19-dimethyl-20-oxa-11-thia-3,4,5,10,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),9,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165057546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).