4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C28H30N6O3 — CID 123447331

IUPAC4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOC1CCCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)C1
InChIInChI=1S/C28H30N6O3/c1-35-19-4-3-9-33(17-19)16-18-14-22-24-25(37-28(22)30-15-18)27(34-10-12-36-13-11-34)32-26(31-24)21-5-2-6-23-20(21)7-8-29-23/h2,5-8,14-15,19,29H,3-4,9-13,16-17H2,1H3
InChIKeyCABANEXIEOCKTJ-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.37
Rot. Bonds5

About 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 123447331) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID123447331
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOC1CCCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)C1
InChIInChI=1S/C28H30N6O3/c1-35-19-4-3-9-33(17-19)16-18-14-22-24-25(37-28(22)30-15-18)27(34-10-12-36-13-11-34)32-26(31-24)21-5-2-6-23-20(21)7-8-29-23/h2,5-8,14-15,19,29H,3-4,9-13,16-17H2,1H3
InChIKeyCABANEXIEOCKTJ-UHFFFAOYSA-N
XLogP4.37
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 123447331) is 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COC1CCCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)C1.
What is the InChIKey of 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CABANEXIEOCKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-35-19-4-3-9-33(17-19)16-18-14-22-24-25(37-28(22)30-15-18)27(34-10-12-36-13-11-34)32-26(31-24)21-5-2-6-23-20(21)7-8-29-23/h2,5-8,14-15,19,29H,3-4,9-13,16-17H2,1H3.
What are the key properties of 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 498.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 123447331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).