7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C34H42N4O8S — CID 135611699

IUPAC7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)C(CCCOC)Cc2cc(OC)c3c(c2)OCCO3)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C34H42N4O8S/c1-5-44-27-13-12-25(20-26(27)32-36-34(39)30-21(2)35-33(38(30)37-32)23-9-6-7-10-23)47(40,41)24(11-8-14-42-3)17-22-18-28(43-4)31-29(19-22)45-15-16-46-31/h12-13,18-20,23-24H,5-11,14-17H2,1-4H3,(H,36,37,39)
InChIKeyLZSYNRRDDVBVPU-UHFFFAOYSA-N
MW666.80 g/mol
LogP5.04
Rot. Bonds13

About 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135611699) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135611699
Molecular FormulaC34H42N4O8S
Molecular Weight666.80 g/mol
Exact Mass666.27
IUPAC Name7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)C(CCCOC)Cc2cc(OC)c3c(c2)OCCO3)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C34H42N4O8S/c1-5-44-27-13-12-25(20-26(27)32-36-34(39)30-21(2)35-33(38(30)37-32)23-9-6-7-10-23)47(40,41)24(11-8-14-42-3)17-22-18-28(43-4)31-29(19-22)45-15-16-46-31/h12-13,18-20,23-24H,5-11,14-17H2,1-4H3,(H,36,37,39)
InChIKeyLZSYNRRDDVBVPU-UHFFFAOYSA-N
XLogP5.04
TPSA143.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135611699) is 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)C(CCCOC)Cc2cc(OC)c3c(c2)OCCO3)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is LZSYNRRDDVBVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-5-44-27-13-12-25(20-26(27)32-36-34(39)30-21(2)35-33(38(30)37-32)23-9-6-7-10-23)47(40,41)24(11-8-14-42-3)17-22-18-28(43-4)31-29(19-22)45-15-16-46-31/h12-13,18-20,23-24H,5-11,14-17H2,1-4H3,(H,36,37,39).
What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 666.80 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[2-ethoxy-5-[5-methoxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135611699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).