[(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate

C38H40F2N2O9 — CID 176738153

IUPAC[(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CC4CCN(C(=O)c5ccc6c(c5)CC(F)(F)C6)CC4)C(=O)C(OC(=O)c4ccccc4)C213
InChIInChI=1S/C38H40F2N2O9/c1-34(2,3)37(48)18-26-36(19-27(43)49-26)33(47)51-32-38(36,37)28(50-31(46)22-7-5-4-6-8-22)30(45)42(32)20-21-11-13-41(14-12-21)29(44)23-9-10-24-16-35(39,40)17-25(24)15-23/h4-10,15,21,26,28,32,48H,11-14,16-20H2,1-3H3/t26-,28?,32-,36-,37+,38?/m0/s1
InChIKeyZKMNALIPSFLUDU-MWAVQHJQSA-N
MW706.74 g/mol
LogP3.69
Rot. Bonds5

About [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate

[(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate (PubChem CID 176738153) has the molecular formula C38H40F2N2O9 and a molecular weight of 706.74 g/mol. Its IUPAC name is [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
PubChem CID176738153
Molecular FormulaC38H40F2N2O9
Molecular Weight706.74 g/mol
Exact Mass706.27
IUPAC Name[(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CC4CCN(C(=O)c5ccc6c(c5)CC(F)(F)C6)CC4)C(=O)C(OC(=O)c4ccccc4)C213
InChIInChI=1S/C38H40F2N2O9/c1-34(2,3)37(48)18-26-36(19-27(43)49-26)33(47)51-32-38(36,37)28(50-31(46)22-7-5-4-6-8-22)30(45)42(32)20-21-11-13-41(14-12-21)29(44)23-9-10-24-16-35(39,40)17-25(24)15-23/h4-10,15,21,26,28,32,48H,11-14,16-20H2,1-3H3/t26-,28?,32-,36-,37+,38?/m0/s1
InChIKeyZKMNALIPSFLUDU-MWAVQHJQSA-N
XLogP3.69
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4S,7S,8S,9R,11S)-9-tert-butyl-5-[(2,4-dimethoxyphenyl)methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate
CID 176738063
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,2-dimethylpropanamide
CID 46378993
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
[4-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methylamino]piperidin-1-yl]-phenylmethanone
CID 97277342
(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107728739
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
(4-phenylphenyl)-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
CID 136549797
3-(4-benzylpiperidine-1-carbonyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one;ethane
CID 163281888
6-[4-(aminomethyl)piperidine-1-carbonyl]-1,3-dihydroindol-2-one
CID 102711454
2,3-dihydro-1H-inden-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648165

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
The IUPAC name of [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate (CID 176738153) is [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate.
What is the SMILES notation for [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
The canonical SMILES for [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate is CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2N(CC4CCN(C(=O)c5ccc6c(c5)CC(F)(F)C6)CC4)C(=O)C(OC(=O)c4ccccc4)C213.
What is the InChIKey of [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
The InChIKey is ZKMNALIPSFLUDU-MWAVQHJQSA-N. The full InChI is InChI=1S/C38H40F2N2O9/c1-34(2,3)37(48)18-26-36(19-27(43)49-26)33(47)51-32-38(36,37)28(50-31(46)22-7-5-4-6-8-22)30(45)42(32)20-21-11-13-41(14-12-21)29(44)23-9-10-24-16-35(39,40)17-25(24)15-23/h4-10,15,21,26,28,32,48H,11-14,16-20H2,1-3H3/t26-,28?,32-,36-,37+,38?/m0/s1.
What are the key properties of [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate?
[(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate has a molecular weight of 706.74 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,9R,11S)-9-tert-butyl-5-[[1-(2,2-difluoro-1,3-dihydroindene-5-carbonyl)piperidin-4-yl]methyl]-9-hydroxy-2,6,13-trioxo-3,12-dioxa-5-azatetracyclo[6.6.0.01,11.04,8]tetradecan-7-yl] benzoate is sourced from PubChem (CID 176738153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).