methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C26H40N2O5 — CID 118716667

IUPACmethyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cc(OC)c(OC)c(OC)c1)[C@@H]23
InChIInChI=1S/C26H40N2O5/c1-30-22-14-18(15-23(31-2)26(22)33-4)16-28-17-19-8-6-12-27-13-7-9-20(25(19)27)21(28)10-5-11-24(29)32-3/h14-15,19-21,25H,5-13,16-17H2,1-4H3/t19-,20-,21-,25+/m1/s1
InChIKeyUYWZEAWITSSJOM-YCFYUYSTSA-N
MW460.62 g/mol
LogP3.73
Rot. Bonds9

About methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 118716667) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID118716667
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Namemethyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cc(OC)c(OC)c(OC)c1)[C@@H]23
InChIInChI=1S/C26H40N2O5/c1-30-22-14-18(15-23(31-2)26(22)33-4)16-28-17-19-8-6-12-27-13-7-9-20(25(19)27)21(28)10-5-11-24(29)32-3/h14-15,19-21,25H,5-13,16-17H2,1-4H3/t19-,20-,21-,25+/m1/s1
InChIKeyUYWZEAWITSSJOM-YCFYUYSTSA-N
XLogP3.73
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate with MolForge

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Related Compounds

4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 134145166
methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 134151440
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 86581817
4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
CID 122190991
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676707
methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
CID 110194916
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide
CID 110195884
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-cyclopropylbutanamide
CID 110195819
2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895978
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 110195798

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 118716667) is methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cc(OC)c(OC)c(OC)c1)[C@@H]23.
What is the InChIKey of methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is UYWZEAWITSSJOM-YCFYUYSTSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-30-22-14-18(15-23(31-2)26(22)33-4)16-28-17-19-8-6-12-27-13-7-9-20(25(19)27)21(28)10-5-11-24(29)32-3/h14-15,19-21,25H,5-13,16-17H2,1-4H3/t19-,20-,21-,25+/m1/s1.
What are the key properties of methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 460.62 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 118716667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).