6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C55H60N6O2 — CID 71124300

IUPAC6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESCC1(C)CC(=O)N2CC(C3(C)CC(=O)N4CCc5cc(CCN6CCC(c7c[nH]c8ccccc78)CC6)cc3c54)c3cc(CCN4CC=C(c5c[nH]c6ccccc56)CC4)cc1c32
InChIInChI=1S/C55H60N6O2/c1-54(2)30-50(62)61-34-47(42-27-36(28-45(54)53(42)61)13-20-59-23-16-38(17-24-59)44-33-57-49-11-7-5-9-41(44)49)55(3)31-51(63)60-25-18-39-26-35(29-46(55)52(39)60)12-19-58-21-14-37(15-22-58)43-32-56-48-10-6-4-8-40(43)48/h4-11,16,26-29,32-33,37,47,56-57H,12-15,17-25,30-31,34H2,1-3H3
InChIKeyHNGIMWWGWSLXRE-UHFFFAOYSA-N
MW837.12 g/mol
LogP9.77
Rot. Bonds9

About 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 71124300) has the molecular formula C55H60N6O2 and a molecular weight of 837.12 g/mol. Its IUPAC name is 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

Compound Name6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
PubChem CID71124300
Molecular FormulaC55H60N6O2
Molecular Weight837.12 g/mol
Exact Mass836.48
IUPAC Name6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESCC1(C)CC(=O)N2CC(C3(C)CC(=O)N4CCc5cc(CCN6CCC(c7c[nH]c8ccccc78)CC6)cc3c54)c3cc(CCN4CC=C(c5c[nH]c6ccccc56)CC4)cc1c32
InChIInChI=1S/C55H60N6O2/c1-54(2)30-50(62)61-34-47(42-27-36(28-45(54)53(42)61)13-20-59-23-16-38(17-24-59)44-33-57-49-11-7-5-9-41(44)49)55(3)31-51(63)60-25-18-39-26-35(29-46(55)52(39)60)12-19-58-21-14-37(15-22-58)43-32-56-48-10-6-4-8-40(43)48/h4-11,16,26-29,32-33,37,47,56-57H,12-15,17-25,30-31,34H2,1-3H3
InChIKeyHNGIMWWGWSLXRE-UHFFFAOYSA-N
XLogP9.77
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.12
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The IUPAC name of 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 71124300) is 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.
What is the SMILES notation for 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The canonical SMILES for 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is CC1(C)CC(=O)N2CC(C3(C)CC(=O)N4CCc5cc(CCN6CCC(c7c[nH]c8ccccc78)CC6)cc3c54)c3cc(CCN4CC=C(c5c[nH]c6ccccc56)CC4)cc1c32.
What is the InChIKey of 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The InChIKey is HNGIMWWGWSLXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N6O2/c1-54(2)30-50(62)61-34-47(42-27-36(28-45(54)53(42)61)13-20-59-23-16-38(17-24-59)44-33-57-49-11-7-5-9-41(44)49)55(3)31-51(63)60-25-18-39-26-35(29-46(55)52(39)60)12-19-58-21-14-37(15-22-58)43-32-56-48-10-6-4-8-40(43)48/h4-11,16,26-29,32-33,37,47,56-57H,12-15,17-25,30-31,34H2,1-3H3.
What are the key properties of 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 837.12 g/mol, XLogP of 9.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-[6-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]-9,9-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 71124300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).