(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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

C27H26N6O4S — CID 126620994

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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)C[C@@H]2C[C@H]1CN2Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1
InChIInChI=1S/C27H26N6O4S/c34-38(35)15-17-11-18(38)14-33(17)13-16-10-21-23-24(37-27(21)29-12-16)26(32-6-8-36-9-7-32)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-/m0/s1
InChIKeyDWVOXJABRKXRMQ-ROUUACIJSA-N
MW530.61 g/mol
LogP3.13
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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

(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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (PubChem CID 126620994) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.

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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
PubChem CID126620994
Molecular FormulaC27H26N6O4S
Molecular Weight530.61 g/mol
Exact Mass530.17
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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESO=S1(=O)C[C@@H]2C[C@H]1CN2Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1
InChIInChI=1S/C27H26N6O4S/c34-38(35)15-17-11-18(38)14-33(17)13-16-10-21-23-24(37-27(21)29-12-16)26(32-6-8-36-9-7-32)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-/m0/s1
InChIKeyDWVOXJABRKXRMQ-ROUUACIJSA-N
XLogP3.13
TPSA117.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide with MolForge

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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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (CID 126620994) 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.
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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is O=S1(=O)C[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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The InChIKey is DWVOXJABRKXRMQ-ROUUACIJSA-N. The full InChI is InChI=1S/C27H26N6O4S/c34-38(35)15-17-11-18(38)14-33(17)13-16-10-21-23-24(37-27(21)29-12-16)26(32-6-8-36-9-7-32)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-/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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
(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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide has a molecular weight of 530.61 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is sourced from PubChem (CID 126620994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).