N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C30H35ClN2O3 — CID 110072456

About N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072456) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072456
• Molecular Formula: C30H35ClN2O3
• Molecular Weight: 507.07 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: CC(C)CN1CCOCCOc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C30H35ClN2O3/c1-22(2)20-33-12-13-35-14-15-36-29-11-8-26(30(34)32-19-23-6-9-28(31)10-7-23)18-27(29)17-24-4-3-5-25(16-24)21-33/h3-11,16,18,22H,12-15,17,19-21H2,1-2H3,(H,32,34)
• InChIKey: SBUYOOYVWNNIEX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.07
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072456) is N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-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 N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CC(C)CN1CCOCCOc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2Cc2cccc(c2)C1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is SBUYOOYVWNNIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-22(2)20-33-12-13-35-14-15-36-29-11-8-26(30(34)32-19-23-6-9-28(31)10-7-23)18-27(29)17-24-4-3-5-25(16-24)21-33/h3-11,16,18,22H,12-15,17,19-21H2,1-2H3,(H,32,34).

What are the key properties of N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 507.07 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).