[6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone

C31H38ClN5O2 — CID 110068701

About [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone

[6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone (PubChem CID 110068701) has the molecular formula C31H38ClN5O2 and a molecular weight of 548.13 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
• PubChem CID: 110068701
• Molecular Formula: C31H38ClN5O2
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.27
• IUPAC Name: [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
• SMILES: CCCn1ccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CCCN(C(=O)C3CC3)c3ccccc3C2)n1
• InChI: InChI=1S/C31H38ClN5O2/c1-2-16-36-21-15-28(33-36)31(39)35-19-5-17-34(22-24-9-13-27(32)14-10-24)18-6-20-37(30(38)25-11-12-25)29-8-4-3-7-26(29)23-35/h3-4,7-10,13-15,21,25H,2,5-6,11-12,16-20,22-23H2,1H3
• InChIKey: RPHHYEJNJJXKRC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

The IUPAC name of [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone (CID 110068701) is [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone.

What is the SMILES notation for [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

The canonical SMILES for [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone is CCCn1ccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CCCN(C(=O)C3CC3)c3ccccc3C2)n1.

What is the InChIKey of [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

The InChIKey is RPHHYEJNJJXKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O2/c1-2-16-36-21-15-28(33-36)31(39)35-19-5-17-34(22-24-9-13-27(32)14-10-24)18-6-20-37(30(38)25-11-12-25)29-8-4-3-7-26(29)23-35/h3-4,7-10,13-15,21,25H,2,5-6,11-12,16-20,22-23H2,1H3.

What are the key properties of [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

[6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone has a molecular weight of 548.13 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 110068701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).