methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C21H36N2O3 — CID 134151440

IUPACmethyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)C(C)(C)C)[C@@H]23
InChIInChI=1S/C21H36N2O3/c1-21(2,3)20(25)23-14-15-8-6-12-22-13-7-9-16(19(15)22)17(23)10-5-11-18(24)26-4/h15-17,19H,5-14H2,1-4H3/t15-,16-,17-,19+/m1/s1
InChIKeyPRHJIWFTJJOPHR-MTNOOBJLSA-N
MW364.53 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 134151440) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID134151440
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Namemethyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)C(C)(C)C)[C@@H]23
InChIInChI=1S/C21H36N2O3/c1-21(2,3)20(25)23-14-15-8-6-12-22-13-7-9-16(19(15)22)17(23)10-5-11-18(24)26-4/h15-17,19H,5-14H2,1-4H3/t15-,16-,17-,19+/m1/s1
InChIKeyPRHJIWFTJJOPHR-MTNOOBJLSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate with MolForge

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Related Compounds

methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 134132777
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,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86573353
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,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-cyclopropylbutanamide
CID 110195819
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194847
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
(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110194908
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 110195812
(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110194858
N-ethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195693
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 110195789

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 134151440) is methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)C(C)(C)C)[C@@H]23.
What is the InChIKey of methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is PRHJIWFTJJOPHR-MTNOOBJLSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-21(2,3)20(25)23-14-15-8-6-12-22-13-7-9-16(19(15)22)17(23)10-5-11-18(24)26-4/h15-17,19H,5-14H2,1-4H3/t15-,16-,17-,19+/m1/s1.
What are the key properties of methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 364.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 134151440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).