10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C29H34N4O4 — CID 110075599

About 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110075599) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

• Compound Name: 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
• PubChem CID: 110075599
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
• SMILES: CN1CCN(Cc2cccc(CN3CCOCC3)c2)CCOc2ccccc2Oc2ncccc2C1=O
• InChI: InChI=1S/C29H34N4O4/c1-31-12-13-32(21-23-6-4-7-24(20-23)22-33-14-17-35-18-15-33)16-19-36-26-9-2-3-10-27(26)37-28-25(29(31)34)8-5-11-30-28/h2-11,20H,12-19,21-22H2,1H3
• InChIKey: GNUXZZFJHRWUSF-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 67.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The IUPAC name of 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110075599) is 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

What is the SMILES notation for 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The canonical SMILES for 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CN1CCN(Cc2cccc(CN3CCOCC3)c2)CCOc2ccccc2Oc2ncccc2C1=O.

What is the InChIKey of 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The InChIKey is GNUXZZFJHRWUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-31-12-13-32(21-23-6-4-7-24(20-23)22-33-14-17-35-18-15-33)16-19-36-26-9-2-3-10-27(26)37-28-25(29(31)34)8-5-11-30-28/h2-11,20H,12-19,21-22H2,1H3.

What are the key properties of 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 502.62 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110075599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).