(1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide

C27H26N6O3S — CID 126621100

IUPAC(1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
SMILESO=S1C[C@@H]2C[C@H]1CN2Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1
InChIInChI=1S/C27H26N6O3S/c34-37-15-17-11-18(37)14-33(17)13-16-10-21-23-24(36-27(21)29-12-16)26(32-6-8-35-9-7-32)31-25(30-23)20-2-1-3-22-19(20)4-5-28-22/h1-5,10,12,17-18,28H,6-9,11,13-15H2/t17-,18-,37?/m0/s1
InChIKeyXZKLAPZAXCHGEO-PFTNRQLESA-N
MW514.61 g/mol
LogP3.46
Rot. Bonds4

About (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide

(1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide (PubChem CID 126621100) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide.

Molecular Properties

Compound Name(1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
PubChem CID126621100
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Name(1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
SMILESO=S1C[C@@H]2C[C@H]1CN2Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1
InChIInChI=1S/C27H26N6O3S/c34-37-15-17-11-18(37)14-33(17)13-16-10-21-23-24(36-27(21)29-12-16)26(32-6-8-35-9-7-32)31-25(30-23)20-2-1-3-22-19(20)4-5-28-22/h1-5,10,12,17-18,28H,6-9,11,13-15H2/t17-,18-,37?/m0/s1
InChIKeyXZKLAPZAXCHGEO-PFTNRQLESA-N
XLogP3.46
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide with MolForge

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Related Compounds

4-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621071
4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(piperidin-1-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 50992383
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
6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 135312778
4-(1H-indol-4-yl)-12-[(2-methyl-2,8-diazaspiro[4.5]decan-8-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-[(7-methyl-2,7-diazaspiro[4.4]nonan-2-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)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-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-[[(5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-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-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162013246
4-[[4-(6-chloro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621042
4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide
CID 126620989
4-[4-(1H-indol-4-yl)-12-(morpholin-4-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
CID 66927629
2,2-dihydroxyacetic acid;4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(6-oxa-1-azaspiro[3.3]heptan-1-ylmethyl)-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-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbaldehyde;methane;2-oxaspiro[3.3]heptane
CID 159400953
4-[[4-(2,3-dihydro-1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 159515916
4-[[4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621049
4-(1H-inden-4-yl)-12-(1H-indol-4-yl)-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 118543248

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The IUPAC name of (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide (CID 126621100) is (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide.
What is the SMILES notation for (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The canonical SMILES for (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide is O=S1C[C@@H]2C[C@H]1CN2Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1.
What is the InChIKey of (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
The InChIKey is XZKLAPZAXCHGEO-PFTNRQLESA-N. The full InChI is InChI=1S/C27H26N6O3S/c34-37-15-17-11-18(37)14-33(17)13-16-10-21-23-24(36-27(21)29-12-16)26(32-6-8-35-9-7-32)31-25(30-23)20-2-1-3-22-19(20)4-5-28-22/h1-5,10,12,17-18,28H,6-9,11,13-15H2/t17-,18-,37?/m0/s1.
What are the key properties of (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide?
(1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide has a molecular weight of 514.61 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide is sourced from PubChem (CID 126621100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).