ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate

C31H40N2O2 — CID 67388908

IUPACethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(=Cc3ccc(N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)cc3)CC2)cc1
InChIInChI=1S/C31H40N2O2/c1-5-35-30(34)24-8-12-27(13-9-24)33-16-14-23(15-17-33)18-22-6-10-26(11-7-22)32-29-20-25-19-28(21(29)2)31(25,3)4/h6-13,18,21,25,28-29,32H,5,14-17,19-20H2,1-4H3/t21-,25+,28-,29-/m0/s1
InChIKeyFVZZBPACFUKQOR-NCRQKIDHSA-N
MW472.67 g/mol
LogP7.03
Rot. Bonds6

About ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate

ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate (PubChem CID 67388908) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate
PubChem CID67388908
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Nameethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(=Cc3ccc(N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)cc3)CC2)cc1
InChIInChI=1S/C31H40N2O2/c1-5-35-30(34)24-8-12-27(13-9-24)33-16-14-23(15-17-33)18-22-6-10-26(11-7-22)32-29-20-25-19-28(21(29)2)31(25,3)4/h6-13,18,21,25,28-29,32H,5,14-17,19-20H2,1-4H3/t21-,25+,28-,29-/m0/s1
InChIKeyFVZZBPACFUKQOR-NCRQKIDHSA-N
XLogP7.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate with MolForge

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Related Compounds

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ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
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ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
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ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
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ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate (CID 67388908) is ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(=Cc3ccc(N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate?
The InChIKey is FVZZBPACFUKQOR-NCRQKIDHSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-5-35-30(34)24-8-12-27(13-9-24)33-16-14-23(15-17-33)18-22-6-10-26(11-7-22)32-29-20-25-19-28(21(29)2)31(25,3)4/h6-13,18,21,25,28-29,32H,5,14-17,19-20H2,1-4H3/t21-,25+,28-,29-/m0/s1.
What are the key properties of ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate?
ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate has a molecular weight of 472.67 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]methylidene]piperidin-1-yl]benzoate is sourced from PubChem (CID 67388908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).