1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C26H25N3O2 — CID 121395774

IUPAC1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C26H25N3O2/c1-30-25-15-22-20(14-26(25)31-17-19-5-3-2-4-6-19)11-12-27-23(22)10-8-18-7-9-21-16-28-29-24(21)13-18/h2-10,13-16,23,27H,11-12,17H2,1H3,(H,28,29)/b10-8+
InChIKeyCJVJGWDLUYDAJG-CSKARUKUSA-N
MW411.51 g/mol
LogP5.05
Rot. Bonds6

About 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 121395774) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID121395774
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccc2cn[nH]c2c1
InChIInChI=1S/C26H25N3O2/c1-30-25-15-22-20(14-26(25)31-17-19-5-3-2-4-6-19)11-12-27-23(22)10-8-18-7-9-21-16-28-29-24(21)13-18/h2-10,13-16,23,27H,11-12,17H2,1H3,(H,28,29)/b10-8+
InChIKeyCJVJGWDLUYDAJG-CSKARUKUSA-N
XLogP5.05
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 121395774) is 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1ccc2cn[nH]c2c1.
What is the InChIKey of 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is CJVJGWDLUYDAJG-CSKARUKUSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-30-25-15-22-20(14-26(25)31-17-19-5-3-2-4-6-19)11-12-27-23(22)10-8-18-7-9-21-16-28-29-24(21)13-18/h2-10,13-16,23,27H,11-12,17H2,1H3,(H,28,29)/b10-8+.
What are the key properties of 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?
1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 411.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(1H-indazol-6-yl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 121395774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).