4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H26N6O2S — CID 126620991

IUPAC4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5C[C@@H]6C[C@H]5CS6)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H26N6O2S/c1-2-20(19-4-5-28-22(19)3-1)25-30-23-21-10-16(13-33-14-18-11-17(33)15-36-18)12-29-27(21)35-24(23)26(31-25)32-6-8-34-9-7-32/h1-5,10,12,17-18,28H,6-9,11,13-15H2/t17-,18-/m0/s1
InChIKeyCAWRLEYAOIYGPN-ROUUACIJSA-N
MW498.61 g/mol
LogP4.45
Rot. Bonds4

About 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 126620991) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID126620991
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5C[C@@H]6C[C@H]5CS6)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H26N6O2S/c1-2-20(19-4-5-28-22(19)3-1)25-30-23-21-10-16(13-33-14-18-11-17(33)15-36-18)12-29-27(21)35-24(23)26(31-25)32-6-8-34-9-7-32/h1-5,10,12,17-18,28H,6-9,11,13-15H2/t17-,18-/m0/s1
InChIKeyCAWRLEYAOIYGPN-ROUUACIJSA-N
XLogP4.45
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 126620991) is 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5C[C@@H]6C[C@H]5CS6)cc4c3n2)c2cc[nH]c2c1.
What is the InChIKey of 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CAWRLEYAOIYGPN-ROUUACIJSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-2-20(19-4-5-28-22(19)3-1)25-30-23-21-10-16(13-33-14-18-11-17(33)15-36-18)12-29-27(21)35-24(23)26(31-25)32-6-8-34-9-7-32/h1-5,10,12,17-18,28H,6-9,11,13-15H2/t17-,18-/m0/s1.
What are the key properties of 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 498.61 g/mol, XLogP of 4.45, 4 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)-6-morpholin-4-yl-12-[[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 126620991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).