N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide

C28H33N3O3 — CID 110071117

IUPACN-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C28H33N3O3/c1-30(20-23-12-5-4-6-13-23)27(32)22-31-18-9-2-3-10-19-33-25-15-7-8-16-26(25)34-28-24(21-31)14-11-17-29-28/h4-8,11-17H,2-3,9-10,18-22H2,1H3
InChIKeyQWZULMBJJHYTHB-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.29
Rot. Bonds4

About N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide

N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide (PubChem CID 110071117) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide
PubChem CID110071117
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C28H33N3O3/c1-30(20-23-12-5-4-6-13-23)27(32)22-31-18-9-2-3-10-19-33-25-15-7-8-16-26(25)34-28-24(21-31)14-11-17-29-28/h4-8,11-17H,2-3,9-10,18-22H2,1H3
InChIKeyQWZULMBJJHYTHB-UHFFFAOYSA-N
XLogP5.29
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide (CID 110071117) is N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide?
The InChIKey is QWZULMBJJHYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-30(20-23-12-5-4-6-13-23)27(32)22-31-18-9-2-3-10-19-33-25-15-7-8-16-26(25)34-28-24(21-31)14-11-17-29-28/h4-8,11-17H,2-3,9-10,18-22H2,1H3.
What are the key properties of N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide?
N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide has a molecular weight of 459.59 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide is sourced from PubChem (CID 110071117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).