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

C53H54N12O5S2 — CID 145260753

IUPAC4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CCSCC4)cc3c2n1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CCSCC5)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H28N6O3S.C26H26N6O2S/c1-34-21-3-2-20-18(4-5-28-20)22(21)25-30-23-19-14-17(16-32-8-12-37-13-9-32)15-29-27(19)36-24(23)26(31-25)33-6-10-35-11-7-33;1-2-19(18-4-5-27-21(18)3-1)24-29-22-20-14-17(16-31-8-12-35-13-9-31)15-28-26(20)34-23(22)25(30-24)32-6-10-33-11-7-32/h2-5,14-15,28H,6-13,16H2,1H3;1-5,14-15,27H,6-13,16H2
InChIKeyBKJZKIDUKQAALJ-UHFFFAOYSA-N
MW1003.23 g/mol
LogP8.62
Rot. Bonds9

About 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-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-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 145260753) has the molecular formula C53H54N12O5S2 and a molecular weight of 1003.23 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-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-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID145260753
Molecular FormulaC53H54N12O5S2
Molecular Weight1003.23 g/mol
Exact Mass1002.38
IUPAC Name4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CCSCC4)cc3c2n1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CCSCC5)cc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C27H28N6O3S.C26H26N6O2S/c1-34-21-3-2-20-18(4-5-28-20)22(21)25-30-23-19-14-17(16-32-8-12-37-13-9-32)15-29-27(19)36-24(23)26(31-25)33-6-10-35-11-7-33;1-2-19(18-4-5-27-21(18)3-1)24-29-22-20-14-17(16-31-8-12-35-13-9-31)15-28-26(20)34-23(22)25(30-24)32-6-10-33-11-7-32/h2-5,14-15,28H,6-13,16H2,1H3;1-5,14-15,27H,6-13,16H2
InChIKeyBKJZKIDUKQAALJ-UHFFFAOYSA-N
XLogP8.62
TPSA175.85 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.23
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Morpholin-4-yl-4-[3-(2-thiomorpholin-4-ylethoxy)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;dihydrochloride
CID 90664395
2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 46205562
2-(1H-Indol-4-yl)-4,8-di-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50991007
3-{4-[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-ylmethyl]-piperazin-1-yl}-propionitrile
CID 50991102
2,8-Bis-(1H-indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992289
US9580442, Example F
CID 50992290
(E)-3-[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl]-N,N-dimethylacrylamide
CID 50992291
[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-ylmethyl]-dimethyl-amine
CID 50992382
US9580442, Example I
CID 50992383
US9580442, Example J
CID 50992384
2-(1H-Indol-4-yl)-4-morpholin-4-yl-8-morpholin-4-ylmethyl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992385
[2-(1H-Indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-ylmethyl]-(2-methoxy-ethyl)-methyl-amine
CID 50992386

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-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-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 145260753) is 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-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-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-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-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CCSCC4)cc3c2n1.c1cc(-c2nc(N3CCOCC3)c3oc4ncc(CN5CCSCC5)cc4c3n2)c2cc[nH]c2c1.
What is the InChIKey of 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is BKJZKIDUKQAALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S.C26H26N6O2S/c1-34-21-3-2-20-18(4-5-28-20)22(21)25-30-23-19-14-17(16-32-8-12-37-13-9-32)15-29-27(19)36-24(23)26(31-25)33-6-10-35-11-7-33;1-2-19(18-4-5-27-21(18)3-1)24-29-22-20-14-17(16-31-8-12-35-13-9-31)15-28-26(20)34-23(22)25(30-24)32-6-10-33-11-7-32/h2-5,14-15,28H,6-13,16H2,1H3;1-5,14-15,27H,6-13,16H2.
What are the key properties of 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-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-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-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 1003.23 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-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 145260753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).