7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene

C25H17N3 — CID 167534170

About 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene

7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene (PubChem CID 167534170) has the molecular formula C25H17N3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene
• PubChem CID: 167534170
• Molecular Formula: C25H17N3
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.14
• IUPAC Name: 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene
• SMILES: c1ccc2c(c1)Cc1c-2cc2c3c1Cc1ccncc1N3c1ncccc1C2
• InChI: InChI=1S/C25H17N3/c1-2-6-19-15(4-1)11-21-20(19)13-18-10-17-5-3-8-27-25(17)28-23-14-26-9-7-16(23)12-22(21)24(18)28/h1-9,13-14H,10-12H2
• InChIKey: YRQXRLUQVVYERL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene?

The IUPAC name of 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene (CID 167534170) is 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene.

What is the SMILES notation for 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene?

The canonical SMILES for 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene is c1ccc2c(c1)Cc1c-2cc2c3c1Cc1ccncc1N3c1ncccc1C2.

What is the InChIKey of 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene?

The InChIKey is YRQXRLUQVVYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3/c1-2-6-19-15(4-1)11-21-20(19)13-18-10-17-5-3-8-27-25(17)28-23-14-26-9-7-16(23)12-22(21)24(18)28/h1-9,13-14H,10-12H2.

What are the key properties of 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene?

7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene has a molecular weight of 359.43 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9,12-triazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3(8),4,6,10(15),11,13,17(28),18(26),20,22,24-dodecaene is sourced from PubChem (CID 167534170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).