methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate

C26H31NO3 — CID 58820396

IUPACmethyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
SMILESCOC(=O)C(C)(C)CN1CCC(=C2c3ccc(C)cc3COc3ccccc32)CC1
InChIInChI=1S/C26H31NO3/c1-18-9-10-21-20(15-18)16-30-23-8-6-5-7-22(23)24(21)19-11-13-27(14-12-19)17-26(2,3)25(28)29-4/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyWHMRLHVRGGMXDD-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.98
Rot. Bonds3

About methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate

methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate (PubChem CID 58820396) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
PubChem CID58820396
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namemethyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
SMILESCOC(=O)C(C)(C)CN1CCC(=C2c3ccc(C)cc3COc3ccccc32)CC1
InChIInChI=1S/C26H31NO3/c1-18-9-10-21-20(15-18)16-30-23-8-6-5-7-22(23)24(21)19-11-13-27(14-12-19)17-26(2,3)25(28)29-4/h5-10,15H,11-14,16-17H2,1-4H3
InChIKeyWHMRLHVRGGMXDD-UHFFFAOYSA-N
XLogP4.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate (CID 58820396) is methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate is COC(=O)C(C)(C)CN1CCC(=C2c3ccc(C)cc3COc3ccccc32)CC1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate?
The InChIKey is WHMRLHVRGGMXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-18-9-10-21-20(15-18)16-30-23-8-6-5-7-22(23)24(21)19-11-13-27(14-12-19)17-26(2,3)25(28)29-4/h5-10,15H,11-14,16-17H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate?
methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate has a molecular weight of 405.54 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate is sourced from PubChem (CID 58820396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).