methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate

C26H37FN4O2 — CID 121417636

IUPACmethyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
SMILESCOC(=O)CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C26H37FN4O2/c1-33-25(32)18-24(20-5-3-2-4-6-20)29-14-13-28-22-10-15-31(16-11-22)26-23-17-21(27)8-7-19(23)9-12-30-26/h7-9,12,17,20,22,24,28-29H,2-6,10-11,13-16,18H2,1H3
InChIKeyCKKUGPWRLPLDNI-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.03
Rot. Bonds9

About methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate

methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate (PubChem CID 121417636) has the molecular formula C26H37FN4O2 and a molecular weight of 456.61 g/mol. Its IUPAC name is methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
PubChem CID121417636
Molecular FormulaC26H37FN4O2
Molecular Weight456.61 g/mol
Exact Mass456.29
IUPAC Namemethyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
SMILESCOC(=O)CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C26H37FN4O2/c1-33-25(32)18-24(20-5-3-2-4-6-20)29-14-13-28-22-10-15-31(16-11-22)26-23-17-21(27)8-7-19(23)9-12-30-26/h7-9,12,17,20,22,24,28-29H,2-6,10-11,13-16,18H2,1H3
InChIKeyCKKUGPWRLPLDNI-UHFFFAOYSA-N
XLogP4.03
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
The IUPAC name of methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate (CID 121417636) is methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate.
What is the SMILES notation for methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
The canonical SMILES for methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate is COC(=O)CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
The InChIKey is CKKUGPWRLPLDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O2/c1-33-25(32)18-24(20-5-3-2-4-6-20)29-14-13-28-22-10-15-31(16-11-22)26-23-17-21(27)8-7-19(23)9-12-30-26/h7-9,12,17,20,22,24,28-29H,2-6,10-11,13-16,18H2,1H3.
What are the key properties of methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate has a molecular weight of 456.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate is sourced from PubChem (CID 121417636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).