4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide

C18H31N3O6 — CID 11025458

IUPAC4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)CC1
InChIInChI=1S/C18H31N3O6/c1-17(2)24-12-11(10-19-16(22)21-8-6-20(5)7-9-21)23-15-14(13(12)25-17)26-18(3,4)27-15/h11-15H,6-10H2,1-5H3,(H,19,22)/t11-,12+,13+,14-,15-/m1/s1
InChIKeyVTDCYDOPMRNVET-GZBLMMOJSA-N
MW385.46 g/mol
LogP0.34
Rot. Bonds2

About 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide

4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide (PubChem CID 11025458) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide
PubChem CID11025458
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)CC1
InChIInChI=1S/C18H31N3O6/c1-17(2)24-12-11(10-19-16(22)21-8-6-20(5)7-9-21)23-15-14(13(12)25-17)26-18(3,4)27-15/h11-15H,6-10H2,1-5H3,(H,19,22)/t11-,12+,13+,14-,15-/m1/s1
InChIKeyVTDCYDOPMRNVET-GZBLMMOJSA-N
XLogP0.34
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-oxo-4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]butanoic acid
CID 45037071
ethyl 2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]acetate
CID 10712532
4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
CID 44514827
N-hydroxy-5-[[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylcarbamoyl]furan-2-amine oxide
CID 163148538
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 11822779
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide (CID 11025458) is 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide is CN1CCN(C(=O)NC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)CC1.
What is the InChIKey of 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide?
The InChIKey is VTDCYDOPMRNVET-GZBLMMOJSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-17(2)24-12-11(10-19-16(22)21-8-6-20(5)7-9-21)23-15-14(13(12)25-17)26-18(3,4)27-15/h11-15H,6-10H2,1-5H3,(H,19,22)/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide?
4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11025458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).