2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one

C34H47N5O6 — CID 155995795

IUPAC2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one
SMILESCC1CN(C(=O)CN2CCCCCCOc3ccccc3N(CC(=O)N3CC(C)OC(C)C3)c3cncc(c3)C2=O)CC(C)O1
InChIInChI=1S/C34H47N5O6/c1-24-18-37(19-25(2)44-24)32(40)22-36-13-9-5-6-10-14-43-31-12-8-7-11-30(31)39(29-15-28(34(36)42)16-35-17-29)23-33(41)38-20-26(3)45-27(4)21-38/h7-8,11-12,15-17,24-27H,5-6,9-10,13-14,18-23H2,1-4H3
InChIKeyPILIGAOYKQXNCU-UHFFFAOYSA-N
MW621.78 g/mol
LogP3.89
Rot. Bonds4

About 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one

2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one (PubChem CID 155995795) has the molecular formula C34H47N5O6 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one.

Molecular Properties

Compound Name2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one
PubChem CID155995795
Molecular FormulaC34H47N5O6
Molecular Weight621.78 g/mol
Exact Mass621.35
IUPAC Name2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one
SMILESCC1CN(C(=O)CN2CCCCCCOc3ccccc3N(CC(=O)N3CC(C)OC(C)C3)c3cncc(c3)C2=O)CC(C)O1
InChIInChI=1S/C34H47N5O6/c1-24-18-37(19-25(2)44-24)32(40)22-36-13-9-5-6-10-14-43-31-12-8-7-11-30(31)39(29-15-28(34(36)42)16-35-17-29)23-33(41)38-20-26(3)45-27(4)21-38/h7-8,11-12,15-17,24-27H,5-6,9-10,13-14,18-23H2,1-4H3
InChIKeyPILIGAOYKQXNCU-UHFFFAOYSA-N
XLogP3.89
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.78
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one?
The IUPAC name of 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one (CID 155995795) is 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one.
What is the SMILES notation for 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one?
The canonical SMILES for 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one is CC1CN(C(=O)CN2CCCCCCOc3ccccc3N(CC(=O)N3CC(C)OC(C)C3)c3cncc(c3)C2=O)CC(C)O1.
What is the InChIKey of 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one?
The InChIKey is PILIGAOYKQXNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O6/c1-24-18-37(19-25(2)44-24)32(40)22-36-13-9-5-6-10-14-43-31-12-8-7-11-30(31)39(29-15-28(34(36)42)16-35-17-29)23-33(41)38-20-26(3)45-27(4)21-38/h7-8,11-12,15-17,24-27H,5-6,9-10,13-14,18-23H2,1-4H3.
What are the key properties of 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one?
2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one has a molecular weight of 621.78 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-9-oxa-2,16,20-triazatricyclo[16.3.1.03,8]docosa-1(21),3,5,7,18(22),19-hexaen-17-one is sourced from PubChem (CID 155995795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).