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

C25H34FN4O2- — CID 140827158

IUPAC3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
SMILESO=C([O-])CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C25H35FN4O2/c26-20-7-6-18-8-11-29-25(22(18)16-20)30-14-9-21(10-15-30)27-12-13-28-23(17-24(31)32)19-4-2-1-3-5-19/h6-8,11,16,19,21,23,27-28H,1-5,9-10,12-15,17H2,(H,31,32)/p-1
InChIKeyBYBQMBSIPNSZMP-UHFFFAOYSA-M
MW441.57 g/mol
LogP2.61
Rot. Bonds9

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

3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate (PubChem CID 140827158) has the molecular formula C25H34FN4O2- and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate.

Molecular Properties

Compound Name3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
PubChem CID140827158
Molecular FormulaC25H34FN4O2-
Molecular Weight441.57 g/mol
Exact Mass441.27
IUPAC Name3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate
SMILESO=C([O-])CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C25H35FN4O2/c26-20-7-6-18-8-11-29-25(22(18)16-20)30-14-9-21(10-15-30)27-12-13-28-23(17-24(31)32)19-4-2-1-3-5-19/h6-8,11,16,19,21,23,27-28H,1-5,9-10,12-15,17H2,(H,31,32)/p-1
InChIKeyBYBQMBSIPNSZMP-UHFFFAOYSA-M
XLogP2.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(4S,4aS,8aR)-2-[(2S)-3-[6-(ethylamino)-3-pyridinyl]-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
CID 46880856
(4R,5R,6R)-1-ethyl-6-methyl-4-phenyl-2-[2-(3-pyridinyl)ethylamino]-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693590
4-[3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one
CID 121417653
(3R,4R)-1-isoquinolin-1-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 49797237
4-[3-(4-Isoquinolin-1-ylpiperazin-1-yl)propylamino]-5,6,7,8-tetrahydrochromen-2-one
CID 155549058
3-[(3R,4S)-1-isoquinolin-1-yl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72843786
N-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-7-fluoroisoquinolin-1-amine
CID 137977056
3-(3-Fluorophenyl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazol-1-yl]butanoic acid
CID 10224057
(3R)-3-amino-4-(4-fluorophenyl)-N-(2-oxo-3,4-dihydro-1H-1,8-naphthyridin-3-yl)butanamide
CID 11573696
(3R)-3-amino-N-(1-ethyl-2-oxo-3,4-dihydro-1,8-naphthyridin-3-yl)-4-(2-fluorophenyl)butanamide
CID 11581490
(3R)-3-amino-N-[1-(cyclopropylmethyl)-2-oxo-3,4-dihydro-1,8-naphthyridin-3-yl]-4-(2-fluorophenyl)butanamide
CID 11654122
(3R)-3-amino-4-(2,5-difluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-3-yl]butanamide
CID 11698447

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
The IUPAC name of 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate (CID 140827158) is 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate.
What is the SMILES notation for 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
The canonical SMILES for 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate is O=C([O-])CC(NCCNC1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
The InChIKey is BYBQMBSIPNSZMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H35FN4O2/c26-20-7-6-18-8-11-29-25(22(18)16-20)30-14-9-21(10-15-30)27-12-13-28-23(17-24(31)32)19-4-2-1-3-5-19/h6-8,11,16,19,21,23,27-28H,1-5,9-10,12-15,17H2,(H,31,32)/p-1.
What are the key properties of 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate?
3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate has a molecular weight of 441.57 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate is sourced from PubChem (CID 140827158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).