methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate

C22H37N3O4 — CID 67802926

IUPACmethyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(C(=O)C2CCC(NC(=O)C3CCNCC3)CC2)CC1
InChIInChI=1S/C22H37N3O4/c1-29-20(26)7-2-16-10-14-25(15-11-16)22(28)18-3-5-19(6-4-18)24-21(27)17-8-12-23-13-9-17/h16-19,23H,2-15H2,1H3,(H,24,27)
InChIKeyZOSFLOSLYDWNFF-UHFFFAOYSA-N
MW407.56 g/mol
LogP1.85
Rot. Bonds6

About methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate

methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate (PubChem CID 67802926) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate
PubChem CID67802926
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Namemethyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(C(=O)C2CCC(NC(=O)C3CCNCC3)CC2)CC1
InChIInChI=1S/C22H37N3O4/c1-29-20(26)7-2-16-10-14-25(15-11-16)22(28)18-3-5-19(6-4-18)24-21(27)17-8-12-23-13-9-17/h16-19,23H,2-15H2,1H3,(H,24,27)
InChIKeyZOSFLOSLYDWNFF-UHFFFAOYSA-N
XLogP1.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate (CID 67802926) is methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate is COC(=O)CCC1CCN(C(=O)C2CCC(NC(=O)C3CCNCC3)CC2)CC1.
What is the InChIKey of methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate?
The InChIKey is ZOSFLOSLYDWNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-29-20(26)7-2-16-10-14-25(15-11-16)22(28)18-3-5-19(6-4-18)24-21(27)17-8-12-23-13-9-17/h16-19,23H,2-15H2,1H3,(H,24,27).
What are the key properties of methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate?
methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate has a molecular weight of 407.56 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 67802926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).