3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide

C33H42N6O6 — CID 170744187

IUPAC3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(C(N)=O)c3O)CCN(Cc3cc(C)cc(C(N)=O)c3O)CC2)c(O)c(C(N)=O)c1
InChIInChI=1S/C33H42N6O6/c1-19-10-22(28(40)25(13-19)31(34)43)16-37-4-6-38(17-23-11-20(2)14-26(29(23)41)32(35)44)8-9-39(7-5-37)18-24-12-21(3)15-27(30(24)42)33(36)45/h10-15,40-42H,4-9,16-18H2,1-3H3,(H2,34,43)(H2,35,44)(H2,36,45)
InChIKeyUHRCLSMPMPQIAD-UHFFFAOYSA-N
MW618.74 g/mol
LogP1.85
Rot. Bonds9

About 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide

3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide (PubChem CID 170744187) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound Name3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
PubChem CID170744187
Molecular FormulaC33H42N6O6
Molecular Weight618.74 g/mol
Exact Mass618.32
IUPAC Name3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(C(N)=O)c3O)CCN(Cc3cc(C)cc(C(N)=O)c3O)CC2)c(O)c(C(N)=O)c1
InChIInChI=1S/C33H42N6O6/c1-19-10-22(28(40)25(13-19)31(34)43)16-37-4-6-38(17-23-11-20(2)14-26(29(23)41)32(35)44)8-9-39(7-5-37)18-24-12-21(3)15-27(30(24)42)33(36)45/h10-15,40-42H,4-9,16-18H2,1-3H3,(H2,34,43)(H2,35,44)(H2,36,45)
InChIKeyUHRCLSMPMPQIAD-UHFFFAOYSA-N
XLogP1.85
TPSA199.68 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide
CID 170744208
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
3-amino-2-hydroxy-5-methylbenzamide
CID 59564180
[[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid
CID 170744291
2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
CID 10578190
2-hydroxy-3-[[4-[[2-hydroxy-5-methyl-3-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)phenyl]methyl]-1,4,8-triazacycloundec-1-yl]methyl]-5-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)benzamide
CID 170744110
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
CID 167850936
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63335952

Frequently Asked Questions

What is the IUPAC name of 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide (CID 170744187) is 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide is Cc1cc(CN2CCN(Cc3cc(C)cc(C(N)=O)c3O)CCN(Cc3cc(C)cc(C(N)=O)c3O)CC2)c(O)c(C(N)=O)c1.
What is the InChIKey of 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is UHRCLSMPMPQIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-19-10-22(28(40)25(13-19)31(34)43)16-37-4-6-38(17-23-11-20(2)14-26(29(23)41)32(35)44)8-9-39(7-5-37)18-24-12-21(3)15-27(30(24)42)33(36)45/h10-15,40-42H,4-9,16-18H2,1-3H3,(H2,34,43)(H2,35,44)(H2,36,45).
What are the key properties of 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide?
3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 618.74 g/mol, XLogP of 1.85, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 170744187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).