4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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

C27H29N7O2 — CID 50992384

IUPAC4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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
SMILESCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C27H29N7O2/c1-32-7-9-33(10-8-32)17-18-15-21-23-24(36-27(21)29-16-18)26(34-11-13-35-14-12-34)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22/h2-6,15-16,28H,7-14,17H2,1H3
InChIKeyYWHHLIIWAUAVFS-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.50
Rot. Bonds4

About 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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

4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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 (PubChem CID 50992384) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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.

Molecular Properties

Compound Name4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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
PubChem CID50992384
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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
SMILESCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C27H29N7O2/c1-32-7-9-33(10-8-32)17-18-15-21-23-24(36-27(21)29-16-18)26(34-11-13-35-14-12-34)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22/h2-6,15-16,28H,7-14,17H2,1H3
InChIKeyYWHHLIIWAUAVFS-UHFFFAOYSA-N
XLogP3.50
TPSA86.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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?
The IUPAC name of 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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 50992384) is 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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.
What is the SMILES notation for 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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?
The canonical SMILES for 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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 is CN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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?
The InChIKey is YWHHLIIWAUAVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-32-7-9-33(10-8-32)17-18-15-21-23-24(36-27(21)29-16-18)26(34-11-13-35-14-12-34)31-25(30-23)20-3-2-4-22-19(20)5-6-28-22/h2-6,15-16,28H,7-14,17H2,1H3.
What are the key properties of 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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?
4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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 has a molecular weight of 483.58 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-12-[(4-methylpiperazin-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 is sourced from PubChem (CID 50992384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).