[6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone

C28H30ClN5O2 — CID 110075059

About [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone

[6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone (PubChem CID 110075059) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone
• PubChem CID: 110075059
• Molecular Formula: C28H30ClN5O2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.21
• IUPAC Name: [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone
• SMILES: O=C(c1cnccn1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1
• InChI: InChI=1S/C28H30ClN5O2/c29-24-10-9-23-20-33(28(36)25-18-30-11-12-31-25)16-15-32(19-21-5-2-1-3-6-21)13-4-14-34(26(23)17-24)27(35)22-7-8-22/h1-3,5-6,9-12,17-18,22H,4,7-8,13-16,19-20H2
• InChIKey: PUACJFQEMRBWKR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone?

The IUPAC name of [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone (CID 110075059) is [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone.

What is the SMILES notation for [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone?

The canonical SMILES for [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone is O=C(c1cnccn1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1.

What is the InChIKey of [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone?

The InChIKey is PUACJFQEMRBWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c29-24-10-9-23-20-33(28(36)25-18-30-11-12-31-25)16-15-32(19-21-5-2-1-3-6-21)13-4-14-34(26(23)17-24)27(35)22-7-8-22/h1-3,5-6,9-12,17-18,22H,4,7-8,13-16,19-20H2.

What are the key properties of [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone?

[6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone has a molecular weight of 504.03 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-benzyl-14-chloro-9-(pyrazine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 110075059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).