4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C33H40N4O6 — CID 155914118

IUPAC4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCOc1ccc(C(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1Oc1cccc(OC)c1CN
InChIInChI=1S/C33H40N4O6/c1-41-27-10-6-11-28(26(27)21-34)43-30-20-25(12-14-29(30)42-2)33(40)37-19-7-17-35-31(38)15-13-24(16-18-36-32(39)22-37)23-8-4-3-5-9-23/h3-6,8-12,14,20,24H,7,13,15-19,21-22,34H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyZCRWDAFHPXQBNJ-UHFFFAOYSA-N
MW588.71 g/mol
LogP3.99
Rot. Bonds7

About 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155914118) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155914118
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Name4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCOc1ccc(C(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1Oc1cccc(OC)c1CN
InChIInChI=1S/C33H40N4O6/c1-41-27-10-6-11-28(26(27)21-34)43-30-20-25(12-14-29(30)42-2)33(40)37-19-7-17-35-31(38)15-13-24(16-18-36-32(39)22-37)23-8-4-3-5-9-23/h3-6,8-12,14,20,24H,7,13,15-19,21-22,34H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyZCRWDAFHPXQBNJ-UHFFFAOYSA-N
XLogP3.99
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione with MolForge

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Related Compounds

12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918585
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155910756
5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
CID 155917137
4-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917802
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647
4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917806
4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one
CID 118770092
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
4-(2-hydroxy-3-methoxybenzoyl)-1,4-diazepan-2-one
CID 62896513
4-[4-(1-cyclopentylpiperidin-4-yl)oxy-3-methoxybenzoyl]piperazin-2-one
CID 25479313

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155914118) is 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is COc1ccc(C(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1Oc1cccc(OC)c1CN.
What is the InChIKey of 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is ZCRWDAFHPXQBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-41-27-10-6-11-28(26(27)21-34)43-30-20-25(12-14-29(30)42-2)33(40)37-19-7-17-35-31(38)15-13-24(16-18-36-32(39)22-37)23-8-4-3-5-9-23/h3-6,8-12,14,20,24H,7,13,15-19,21-22,34H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 588.71 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155914118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).