2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide

C25H41N3O6 — CID 155995745

IUPAC2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2cccc(C)c2C)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C25H41N3O6/c1-18-9-7-10-21(19(18)2)26-24(31)16-27-11-5-6-14-34-17-22(30)25(32)23(33-4)15-28(20(3)29)13-8-12-27/h7,9-10,22-23,25,30,32H,5-6,8,11-17H2,1-4H3,(H,26,31)/t22-,23-,25-/m0/s1
InChIKeyXQNYYQBRIQYLLW-LSQMVHIFSA-N
MW479.62 g/mol
LogP1.33
Rot. Bonds4

About 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide

2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 155995745) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID155995745
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Name2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2cccc(C)c2C)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C25H41N3O6/c1-18-9-7-10-21(19(18)2)26-24(31)16-27-11-5-6-14-34-17-22(30)25(32)23(33-4)15-28(20(3)29)13-8-12-27/h7,9-10,22-23,25,30,32H,5-6,8,11-17H2,1-4H3,(H,26,31)/t22-,23-,25-/m0/s1
InChIKeyXQNYYQBRIQYLLW-LSQMVHIFSA-N
XLogP1.33
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,3-dimethylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963336
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 55702952
N-(2,3-dimethylphenyl)-2-(3-fluoropyrrolidin-1-yl)acetamide
CID 171327633
N-(2,3-dimethylphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62546867
N-(2,3-dimethylphenyl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898054
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923569
N-(2,3-dimethylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972219
N-(2,3-dimethylphenyl)-2-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215225
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
N-(2,3-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 78795520

Frequently Asked Questions

What is the IUPAC name of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide (CID 155995745) is 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide is CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2cccc(C)c2C)CCCCOC[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is XQNYYQBRIQYLLW-LSQMVHIFSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-18-9-7-10-21(19(18)2)26-24(31)16-27-11-5-6-14-34-17-22(30)25(32)23(33-4)15-28(20(3)29)13-8-12-27/h7,9-10,22-23,25,30,32H,5-6,8,11-17H2,1-4H3,(H,26,31)/t22-,23-,25-/m0/s1.
What are the key properties of 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 479.62 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 155995745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).