3-[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]piperazin-1-yl]propanenitrile

C29H30N8O2 — CID 50991102

IUPAC3-[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]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C29H30N8O2/c30-6-2-8-35-9-11-36(12-10-35)19-20-17-23-25-26(39-29(23)32-18-20)28(37-13-15-38-16-14-37)34-27(33-25)22-3-1-4-24-21(22)5-7-31-24/h1,3-5,7,17-18,31H,2,8-16,19H2
InChIKeyRKURGBLIJFFUCK-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.79
Rot. Bonds6

About 3-[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]piperazin-1-yl]propanenitrile

3-[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]piperazin-1-yl]propanenitrile (PubChem CID 50991102) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[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]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[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]piperazin-1-yl]propanenitrile
PubChem CID50991102
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name3-[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]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C29H30N8O2/c30-6-2-8-35-9-11-36(12-10-35)19-20-17-23-25-26(39-29(23)32-18-20)28(37-13-15-38-16-14-37)34-27(33-25)22-3-1-4-24-21(22)5-7-31-24/h1,3-5,7,17-18,31H,2,8-16,19H2
InChIKeyRKURGBLIJFFUCK-UHFFFAOYSA-N
XLogP3.79
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[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]piperazin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[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]piperazin-1-yl]propanenitrile (CID 50991102) is 3-[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]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[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]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[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]piperazin-1-yl]propanenitrile is N#CCCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of 3-[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]piperazin-1-yl]propanenitrile?
The InChIKey is RKURGBLIJFFUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c30-6-2-8-35-9-11-36(12-10-35)19-20-17-23-25-26(39-29(23)32-18-20)28(37-13-15-38-16-14-37)34-27(33-25)22-3-1-4-24-21(22)5-7-31-24/h1,3-5,7,17-18,31H,2,8-16,19H2.
What are the key properties of 3-[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]piperazin-1-yl]propanenitrile?
3-[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]piperazin-1-yl]propanenitrile has a molecular weight of 522.61 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 50991102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).