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

C32H32ClN3O3 — CID 110072969

About N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072969) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072969
• Molecular Formula: C32H32ClN3O3
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2
• InChI: InChI=1S/C32H32ClN3O3/c33-29-10-7-24(8-11-29)21-35-32(37)27-9-12-31-28(20-27)19-25-4-3-5-26(18-25)22-36(14-15-38-16-17-39-31)23-30-6-1-2-13-34-30/h1-13,18,20H,14-17,19,21-23H2,(H,35,37)
• InChIKey: OWMRSPACKWHAQN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 63.69 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	542.08
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072969) is N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-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 OWMRSPACKWHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O3/c33-29-10-7-24(8-11-29)21-35-32(37)27-9-12-31-28(20-27)19-25-4-3-5-26(18-25)22-36(14-15-38-16-17-39-31)23-30-6-1-2-13-34-30/h1-13,18,20H,14-17,19,21-23H2,(H,35,37).

What are the key properties of N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 542.08 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-15-(pyridin-2-ylmethyl)-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 110072969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).