5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one

C38H39N7O4S — CID 167175420

IUPAC5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
SMILESCN1C(=O)C2(CCCC2)c2c1cnc1c2c(-c2ccc(-c3cnn(CCCCCO)c3)cc2)c(-c2cnn(C)c2)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H39N7O4S/c1-42-24-29(22-40-42)35-32(27-15-13-26(14-16-27)28-21-41-44(25-28)19-9-4-10-20-46)33-34-31(43(2)37(47)38(34)17-7-8-18-38)23-39-36(33)45(35)50(48,49)30-11-5-3-6-12-30/h3,5-6,11-16,21-25,46H,4,7-10,17-20H2,1-2H3
InChIKeyUJBNYMHKQGKLRT-UHFFFAOYSA-N
MW689.84 g/mol
LogP6.16
Rot. Bonds10

About 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one

5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one (PubChem CID 167175420) has the molecular formula C38H39N7O4S and a molecular weight of 689.84 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
PubChem CID167175420
Molecular FormulaC38H39N7O4S
Molecular Weight689.84 g/mol
Exact Mass689.28
IUPAC Name5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
SMILESCN1C(=O)C2(CCCC2)c2c1cnc1c2c(-c2ccc(-c3cnn(CCCCCO)c3)cc2)c(-c2cnn(C)c2)n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H39N7O4S/c1-42-24-29(22-40-42)35-32(27-15-13-26(14-16-27)28-21-41-44(25-28)19-9-4-10-20-46)33-34-31(43(2)37(47)38(34)17-7-8-18-38)23-39-36(33)45(35)50(48,49)30-11-5-3-6-12-30/h3,5-6,11-16,21-25,46H,4,7-10,17-20H2,1-2H3
InChIKeyUJBNYMHKQGKLRT-UHFFFAOYSA-N
XLogP6.16
TPSA128.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
The IUPAC name of 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one (CID 167175420) is 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one.
What is the SMILES notation for 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
The canonical SMILES for 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one is CN1C(=O)C2(CCCC2)c2c1cnc1c2c(-c2ccc(-c3cnn(CCCCCO)c3)cc2)c(-c2cnn(C)c2)n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
The InChIKey is UJBNYMHKQGKLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O4S/c1-42-24-29(22-40-42)35-32(27-15-13-26(14-16-27)28-21-41-44(25-28)19-9-4-10-20-46)33-34-31(43(2)37(47)38(34)17-7-8-18-38)23-39-36(33)45(35)50(48,49)30-11-5-3-6-12-30/h3,5-6,11-16,21-25,46H,4,7-10,17-20H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one has a molecular weight of 689.84 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one is sourced from PubChem (CID 167175420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).