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

C25H22ClN7O2 — CID 142413805

IUPAC7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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(Nc4ccc5c(c4)CCNC5)nc3n3cnnc23)c1
InChIInChI=1S/C25H22ClN7O2/c1-34-18-9-19(22(26)21(10-18)35-2)20-8-16-12-28-25(31-23(16)33-13-29-32-24(20)33)30-17-4-3-15-11-27-6-5-14(15)7-17/h3-4,7-10,12-13,27H,5-6,11H2,1-2H3,(H,28,30,31)
InChIKeyUJKFLFOBPZHDJN-UHFFFAOYSA-N
MW487.95 g/mol
LogP4.40
Rot. Bonds5

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413805) has the molecular formula C25H22ClN7O2 and a molecular weight of 487.95 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID142413805
Molecular FormulaC25H22ClN7O2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC Name7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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(Nc4ccc5c(c4)CCNC5)nc3n3cnnc23)c1
InChIInChI=1S/C25H22ClN7O2/c1-34-18-9-19(22(26)21(10-18)35-2)20-8-16-12-28-25(31-23(16)33-13-29-32-24(20)33)30-17-4-3-15-11-27-6-5-14(15)7-17/h3-4,7-10,12-13,27H,5-6,11H2,1-2H3,(H,28,30,31)
InChIKeyUJKFLFOBPZHDJN-UHFFFAOYSA-N
XLogP4.40
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413805) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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(Nc4ccc5c(c4)CCNC5)nc3n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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 UJKFLFOBPZHDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O2/c1-34-18-9-19(22(26)21(10-18)35-2)20-8-16-12-28-25(31-23(16)33-13-29-32-24(20)33)30-17-4-3-15-11-27-6-5-14(15)7-17/h3-4,7-10,12-13,27H,5-6,11H2,1-2H3,(H,28,30,31).
What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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 487.95 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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 142413805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).