6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide

C24H27N5O3S — CID 153021072

IUPAC6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide
SMILESCN1CCC2(c3nc(-c4cccc5[nH]ccc45)nc4c3OCC3COCCN43)C(=S2(C)=O)C1
InChIInChI=1S/C24H27N5O3S/c1-28-9-7-24(19(12-28)33(24,2)30)21-20-23(29-10-11-31-13-15(29)14-32-20)27-22(26-21)17-4-3-5-18-16(17)6-8-25-18/h3-6,8,15,25H,7,9-14H2,1-2H3
InChIKeyVBYFRAWREKPZEF-UHFFFAOYSA-N
MW465.58 g/mol
LogP1.85
Rot. Bonds2

About 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide

6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide (PubChem CID 153021072) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide.

Molecular Properties

Compound Name6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide
PubChem CID153021072
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide
SMILESCN1CCC2(c3nc(-c4cccc5[nH]ccc45)nc4c3OCC3COCCN43)C(=S2(C)=O)C1
InChIInChI=1S/C24H27N5O3S/c1-28-9-7-24(19(12-28)33(24,2)30)21-20-23(29-10-11-31-13-15(29)14-32-20)27-22(26-21)17-4-3-5-18-16(17)6-8-25-18/h3-6,8,15,25H,7,9-14H2,1-2H3
InChIKeyVBYFRAWREKPZEF-UHFFFAOYSA-N
XLogP1.85
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide with MolForge

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Related Compounds

N-methyl-4-[(10S,14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 132178541
N-ethyl-4-[(10S,14R)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 132179249
4-{4-[4-(Methylsulfonyl)piperidin-4-yl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244259
4-[2-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)pyrimidin-4-yl]morpholine
CID 46244260
4-{4-[1-(Methylsulfonyl)cyclopropyl]-6-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)pyrimidin-2-yl}-1H-indole
CID 46244883
4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
CID 71584056
(3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
CID 71584421
4-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrrolo[2,3-c]pyridin-5-amine
CID 147361420
imino-methyl-[1-[(10S,14R)-14-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]cyclopropyl]-oxo-lambda6-sulfane
CID 168270060
imino-[1-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-lambda6-sulfane
CID 54761475
(10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86267352
(10S)-4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclobutyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 86267354

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide?
The IUPAC name of 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide (CID 153021072) is 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide.
What is the SMILES notation for 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide?
The canonical SMILES for 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide is CN1CCC2(c3nc(-c4cccc5[nH]ccc45)nc4c3OCC3COCCN43)C(=S2(C)=O)C1.
What is the InChIKey of 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide?
The InChIKey is VBYFRAWREKPZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-28-9-7-24(19(12-28)33(24,2)30)21-20-23(29-10-11-31-13-15(29)14-32-20)27-22(26-21)17-4-3-5-18-16(17)6-8-25-18/h3-6,8,15,25H,7,9-14H2,1-2H3.
What are the key properties of 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide?
6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide has a molecular weight of 465.58 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]-3,7-dimethyl-7λ6-thia-3-azabicyclo[4.1.0]hept-1(7)-ene 7-oxide is sourced from PubChem (CID 153021072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).