15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C33H41N3O3 — CID 110072901

About 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072901) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072901
• Molecular Formula: C33H41N3O3
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.31
• IUPAC Name: 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: CN1CCCCCOc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C33H41N3O3/c1-35-13-3-2-4-16-39-32-12-11-30(22-31(32)21-26-7-5-9-28(19-26)24-35)33(37)34-23-27-8-6-10-29(20-27)25-36-14-17-38-18-15-36/h5-12,19-20,22H,2-4,13-18,21,23-25H2,1H3,(H,34,37)
• InChIKey: GXFIOOMIZYAARR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072901) is 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

What is the SMILES notation for 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CN1CCCCCOc2ccc(C(=O)NCc3cccc(CN4CCOCC4)c3)cc2Cc2cccc(c2)C1.

What is the InChIKey of 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is GXFIOOMIZYAARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-35-13-3-2-4-16-39-32-12-11-30(22-31(32)21-26-7-5-9-28(19-26)24-35)33(37)34-23-27-8-6-10-29(20-27)25-36-14-17-38-18-15-36/h5-12,19-20,22H,2-4,13-18,21,23-25H2,1H3,(H,34,37).

What are the key properties of 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).