(E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C29H29N7O3 — CID 50992290

IUPAC(E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C29H29N7O3/c1-34-9-11-35(12-10-34)24(37)6-5-19-17-22-25-26(39-29(22)31-18-19)28(36-13-15-38-16-14-36)33-27(32-25)21-3-2-4-23-20(21)7-8-30-23/h2-8,17-18,30H,9-16H2,1H3/b6-5+
InChIKeyYSIZOVLWZSAZSZ-AATRIKPKSA-N
MW523.60 g/mol
LogP3.54
Rot. Bonds4

About (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 50992290) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID50992290
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name(E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C29H29N7O3/c1-34-9-11-35(12-10-34)24(37)6-5-19-17-22-25-26(39-29(22)31-18-19)28(36-13-15-38-16-14-36)33-27(32-25)21-3-2-4-23-20(21)7-8-30-23/h2-8,17-18,30H,9-16H2,1H3/b6-5+
InChIKeyYSIZOVLWZSAZSZ-AATRIKPKSA-N
XLogP3.54
TPSA103.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 50992290) is (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cnc3oc4c(N5CCOCC5)nc(-c5cccc6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is YSIZOVLWZSAZSZ-AATRIKPKSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-34-9-11-35(12-10-34)24(37)6-5-19-17-22-25-26(39-29(22)31-18-19)28(36-13-15-38-16-14-36)33-27(32-25)21-3-2-4-23-20(21)7-8-30-23/h2-8,17-18,30H,9-16H2,1H3/b6-5+.
What are the key properties of (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 523.60 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[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]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 50992290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).