5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C26H28ClN7 — CID 118159765

About 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159765) has the molecular formula C26H28ClN7 and a molecular weight of 474.01 g/mol. Its IUPAC name is 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 118159765
• Molecular Formula: C26H28ClN7
• Molecular Weight: 474.01 g/mol
• Exact Mass: 473.21
• IUPAC Name: 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cc(Cl)cc(CN3CCCC3)c2)n1
• InChI: InChI=1S/C26H28ClN7/c1-3-32-11-8-22(30-32)24-15-25-23(6-7-26-29-28-18(2)34(25)26)33(24)17-20-12-19(13-21(27)14-20)16-31-9-4-5-10-31/h6-8,11-15H,3-5,9-10,16-17H2,1-2H3
• InChIKey: DAHIHBBCERJUDF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 56.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.01
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159765) is 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cc(Cl)cc(CN3CCCC3)c2)n1.

What is the InChIKey of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is DAHIHBBCERJUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7/c1-3-32-11-8-22(30-32)24-15-25-23(6-7-26-29-28-18(2)34(25)26)33(24)17-20-12-19(13-21(27)14-20)16-31-9-4-5-10-31/h6-8,11-15H,3-5,9-10,16-17H2,1-2H3.

What are the key properties of 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 474.01 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).