1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one

C31H39N5O3 — CID 133073159

About 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one

1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one (PubChem CID 133073159) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one
• PubChem CID: 133073159
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one
• SMILES: COc1ccccc1N(C)CCC(=O)N1CCN(Cc2cccnc2)CCCN(C(C)=O)c2ccccc2C1
• InChI: InChI=1S/C31H39N5O3/c1-25(37)36-18-9-17-34(23-26-10-8-16-32-22-26)20-21-35(24-27-11-4-5-12-28(27)36)31(38)15-19-33(2)29-13-6-7-14-30(29)39-3/h4-8,10-14,16,22H,9,15,17-21,23-24H2,1-3H3
• InChIKey: YKTISMACNSLHKG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 69.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one?

The IUPAC name of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one (CID 133073159) is 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one.

What is the SMILES notation for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one?

The canonical SMILES for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one is COc1ccccc1N(C)CCC(=O)N1CCN(Cc2cccnc2)CCCN(C(C)=O)c2ccccc2C1.

What is the InChIKey of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one?

The InChIKey is YKTISMACNSLHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-25(37)36-18-9-17-34(23-26-10-8-16-32-22-26)20-21-35(24-27-11-4-5-12-28(27)36)31(38)15-19-33(2)29-13-6-7-14-30(29)39-3/h4-8,10-14,16,22H,9,15,17-21,23-24H2,1-3H3.

What are the key properties of 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one?

1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one has a molecular weight of 529.69 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one is sourced from PubChem (CID 133073159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).