3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide

C29H27N7O5 — CID 135430987

IUPAC3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc3c(c(Oc4cccc(C(=O)N(C)C)c4)n2)NC(=O)C(Cc2ccccc2)N3)c1
InChIInChI=1S/C29H27N7O5/c1-36(2)28(39)18-9-6-10-19(14-18)40-27-23-25(32-20(26(38)33-23)13-16-7-4-3-5-8-16)34-29(35-27)41-22-15-17(24(30)31)11-12-21(22)37/h3-12,14-15,20,37H,13H2,1-2H3,(H3,30,31)(H,33,38)(H,32,34,35)
InChIKeyOPTFCHXNXWSTDB-UHFFFAOYSA-N
MW553.58 g/mol
LogP3.73
Rot. Bonds8

About 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide

3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 135430987) has the molecular formula C29H27N7O5 and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
PubChem CID135430987
Molecular FormulaC29H27N7O5
Molecular Weight553.58 g/mol
Exact Mass553.21
IUPAC Name3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc3c(c(Oc4cccc(C(=O)N(C)C)c4)n2)NC(=O)C(Cc2ccccc2)N3)c1
InChIInChI=1S/C29H27N7O5/c1-36(2)28(39)18-9-6-10-19(14-18)40-27-23-25(32-20(26(38)33-23)13-16-7-4-3-5-8-16)34-29(35-27)41-22-15-17(24(30)31)11-12-21(22)37/h3-12,14-15,20,37H,13H2,1-2H3,(H3,30,31)(H,33,38)(H,32,34,35)
InChIKeyOPTFCHXNXWSTDB-UHFFFAOYSA-N
XLogP3.73
TPSA175.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate
CID 57076495
3-[[7-(4-aminobutyl)-2-[3-(diaminomethylideneamino)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-4-(dimethylamino)benzenecarboximidamide
CID 22102973
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742
3-[[4-(3-bromo-5-carbamimidoylphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-2-yl]oxy]-N,N-dimethylbenzamide
CID 22103277
4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
CID 135960583
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
4-carbamimidoyl-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
CID 22103062
2-[2-(5-carbamimidoyl-2-chlorophenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-3-phenylpropanoic acid
CID 18916651
benzyl 2-[9-benzyl-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-2-yl]oxy-4-carbamimidoylbenzoate
CID 18916693
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate
CID 135819680

Frequently Asked Questions

What is the IUPAC name of 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide (CID 135430987) is 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(O)c(Oc2nc3c(c(Oc4cccc(C(=O)N(C)C)c4)n2)NC(=O)C(Cc2ccccc2)N3)c1.
What is the InChIKey of 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is OPTFCHXNXWSTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O5/c1-36(2)28(39)18-9-6-10-19(14-18)40-27-23-25(32-20(26(38)33-23)13-16-7-4-3-5-8-16)34-29(35-27)41-22-15-17(24(30)31)11-12-21(22)37/h3-12,14-15,20,37H,13H2,1-2H3,(H3,30,31)(H,33,38)(H,32,34,35).
What are the key properties of 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide?
3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 553.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 135430987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).