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

C26H24ClN7O3 — CID 142413801

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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(Nc4ccc(N5CCOCC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C26H24ClN7O3/c1-35-19-12-20(23(27)22(13-19)36-2)21-11-16-14-28-26(31-24(16)34-15-29-32-25(21)34)30-17-3-5-18(6-4-17)33-7-9-37-10-8-33/h3-6,11-15H,7-10H2,1-2H3,(H,28,30,31)
InChIKeyHJFNDVYFRIHXCG-UHFFFAOYSA-N
MW517.98 g/mol
LogP4.59
Rot. Bonds6

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

7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413801) has the molecular formula C26H24ClN7O3 and a molecular weight of 517.98 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413801
Molecular FormulaC26H24ClN7O3
Molecular Weight517.98 g/mol
Exact Mass517.16
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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(Nc4ccc(N5CCOCC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C26H24ClN7O3/c1-35-19-12-20(23(27)22(13-19)36-2)21-11-16-14-28-26(31-24(16)34-15-29-32-25(21)34)30-17-3-5-18(6-4-17)33-7-9-37-10-8-33/h3-6,11-15H,7-10H2,1-2H3,(H,28,30,31)
InChIKeyHJFNDVYFRIHXCG-UHFFFAOYSA-N
XLogP4.59
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413801) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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(Nc4ccc(N5CCOCC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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 HJFNDVYFRIHXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O3/c1-35-19-12-20(23(27)22(13-19)36-2)21-11-16-14-28-26(31-24(16)34-15-29-32-25(21)34)30-17-3-5-18(6-4-17)33-7-9-37-10-8-33/h3-6,11-15H,7-10H2,1-2H3,(H,28,30,31).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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 517.98 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)-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 142413801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).