7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C22H23Cl2N7O3 — CID 152946424

IUPAC7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NCCN4CCOCC4)nc3n3cnnc23)c1Cl
InChIInChI=1S/C22H23Cl2N7O3/c1-32-15-10-16(33-2)19(24)17(18(15)23)14-9-13-11-26-22(25-3-4-30-5-7-34-8-6-30)28-20(13)31-12-27-29-21(14)31/h9-12H,3-8H2,1-2H3,(H,25,26,28)
InChIKeyUNVOWGWCGJGRFP-UHFFFAOYSA-N
MW504.38 g/mol
LogP3.41
Rot. Bonds7

About 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 152946424) has the molecular formula C22H23Cl2N7O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID152946424
Molecular FormulaC22H23Cl2N7O3
Molecular Weight504.38 g/mol
Exact Mass503.12
IUPAC Name7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NCCN4CCOCC4)nc3n3cnnc23)c1Cl
InChIInChI=1S/C22H23Cl2N7O3/c1-32-15-10-16(33-2)19(24)17(18(15)23)14-9-13-11-26-22(25-3-4-30-5-7-34-8-6-30)28-20(13)31-12-27-29-21(14)31/h9-12H,3-8H2,1-2H3,(H,25,26,28)
InChIKeyUNVOWGWCGJGRFP-UHFFFAOYSA-N
XLogP3.41
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 152946424) is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(NCCN4CCOCC4)nc3n3cnnc23)c1Cl.
What is the InChIKey of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is UNVOWGWCGJGRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O3/c1-32-15-10-16(33-2)19(24)17(18(15)23)14-9-13-11-26-22(25-3-4-30-5-7-34-8-6-30)28-20(13)31-12-27-29-21(14)31/h9-12H,3-8H2,1-2H3,(H,25,26,28).
What are the key properties of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 504.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 152946424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).