20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine

C19H16Cl2N4O2S — CID 25176881

IUPAC20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine
SMILESNc1nc2nc(n1)-c1cc(c(Cl)cc1Cl)OCCCCOc1cccc(c1)S2
InChIInChI=1S/C19H16Cl2N4O2S/c20-14-10-15(21)16-9-13(14)17-23-18(22)25-19(24-17)28-12-5-3-4-11(8-12)26-6-1-2-7-27-16/h3-5,8-10H,1-2,6-7H2,(H2,22,23,24,25)
InChIKeyNVYDQDQLGXOLCN-UHFFFAOYSA-N
MW435.34 g/mol
LogP5.13
Rot. Bonds

About 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine

20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine (PubChem CID 25176881) has the molecular formula C19H16Cl2N4O2S and a molecular weight of 435.34 g/mol. Its IUPAC name is 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine.

Molecular Properties

Compound Name20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine
PubChem CID25176881
Molecular FormulaC19H16Cl2N4O2S
Molecular Weight435.34 g/mol
Exact Mass434.04
IUPAC Name20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine
SMILESNc1nc2nc(n1)-c1cc(c(Cl)cc1Cl)OCCCCOc1cccc(c1)S2
InChIInChI=1S/C19H16Cl2N4O2S/c20-14-10-15(21)16-9-13(14)17-23-18(22)25-19(24-17)28-12-5-3-4-11(8-12)26-6-1-2-7-27-16/h3-5,8-10H,1-2,6-7H2,(H2,22,23,24,25)
InChIKeyNVYDQDQLGXOLCN-UHFFFAOYSA-N
XLogP5.13
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine?
The IUPAC name of 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine (CID 25176881) is 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine.
What is the SMILES notation for 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine?
The canonical SMILES for 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine is Nc1nc2nc(n1)-c1cc(c(Cl)cc1Cl)OCCCCOc1cccc(c1)S2.
What is the InChIKey of 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine?
The InChIKey is NVYDQDQLGXOLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S/c20-14-10-15(21)16-9-13(14)17-23-18(22)25-19(24-17)28-12-5-3-4-11(8-12)26-6-1-2-7-27-16/h3-5,8-10H,1-2,6-7H2,(H2,22,23,24,25).
What are the key properties of 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine?
20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine has a molecular weight of 435.34 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20,22-dichloro-13,18-dioxa-7-thia-3,5,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2,4,6(25),8,10,12(24),19,21-nonaen-4-amine is sourced from PubChem (CID 25176881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).