2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid

C62H83F3N6O10 — CID 157363258

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCC1=NCC(C(=O)N(CCC2CCC3(CC2)OCCO3)Cc2ccccc2F)=C1.Cc1cc(C(=O)O)n[nH]1.Fc1ccccc1CNCCC1CCC2(CC1)OCCO2.NCCC1CCC2(CC1)OCCO2.O=Cc1ccccc1F
InChIInChI=1S/C23H29FN2O3.C17H24FNO2.C10H19NO2.C7H5FO.C5H6N2O2/c1-17-14-20(15-25-17)22(27)26(16-19-4-2-3-5-21(19)24)11-8-18-6-9-23(10-7-18)28-12-13-29-23;18-16-4-2-1-3-15(16)13-19-10-7-14-5-8-17(9-6-14)20-11-12-21-17;11-6-3-9-1-4-10(5-2-9)12-7-8-13-10;8-7-4-2-1-3-6(7)5-9;1-3-2-4(5(8)9)7-6-3/h2-5,14,18H,6-13,15-16H2,1H3;1-4,14,19H,5-13H2;9H,1-8,11H2;1-5H;2H,1H3,(H,6,7)(H,8,9)
InChIKeyBIWPUFCDMYCFSZ-UHFFFAOYSA-N
MW1129.37 g/mol
LogP10.44
Rot. Bonds15

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid

2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 157363258) has the molecular formula C62H83F3N6O10 and a molecular weight of 1129.37 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID157363258
Molecular FormulaC62H83F3N6O10
Molecular Weight1129.37 g/mol
Exact Mass1128.61
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCC1=NCC(C(=O)N(CCC2CCC3(CC2)OCCO3)Cc2ccccc2F)=C1.Cc1cc(C(=O)O)n[nH]1.Fc1ccccc1CNCCC1CCC2(CC1)OCCO2.NCCC1CCC2(CC1)OCCO2.O=Cc1ccccc1F
InChIInChI=1S/C23H29FN2O3.C17H24FNO2.C10H19NO2.C7H5FO.C5H6N2O2/c1-17-14-20(15-25-17)22(27)26(16-19-4-2-3-5-21(19)24)11-8-18-6-9-23(10-7-18)28-12-13-29-23;18-16-4-2-1-3-15(16)13-19-10-7-14-5-8-17(9-6-14)20-11-12-21-17;11-6-3-9-1-4-10(5-2-9)12-7-8-13-10;8-7-4-2-1-3-6(7)5-9;1-3-2-4(5(8)9)7-6-3/h2-5,14,18H,6-13,15-16H2,1H3;1-4,14,19H,5-13H2;9H,1-8,11H2;1-5H;2H,1H3,(H,6,7)(H,8,9)
InChIKeyBIWPUFCDMYCFSZ-UHFFFAOYSA-N
XLogP10.44
TPSA209.15 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.37
LogP ≤ 510.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid (CID 157363258) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid is CC1=NCC(C(=O)N(CCC2CCC3(CC2)OCCO3)Cc2ccccc2F)=C1.Cc1cc(C(=O)O)n[nH]1.Fc1ccccc1CNCCC1CCC2(CC1)OCCO2.NCCC1CCC2(CC1)OCCO2.O=Cc1ccccc1F.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is BIWPUFCDMYCFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3.C17H24FNO2.C10H19NO2.C7H5FO.C5H6N2O2/c1-17-14-20(15-25-17)22(27)26(16-19-4-2-3-5-21(19)24)11-8-18-6-9-23(10-7-18)28-12-13-29-23;18-16-4-2-1-3-15(16)13-19-10-7-14-5-8-17(9-6-14)20-11-12-21-17;11-6-3-9-1-4-10(5-2-9)12-7-8-13-10;8-7-4-2-1-3-6(7)5-9;1-3-2-4(5(8)9)7-6-3/h2-5,14,18H,6-13,15-16H2,1H3;1-4,14,19H,5-13H2;9H,1-8,11H2;1-5H;2H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid?
2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 1129.37 g/mol, XLogP of 10.44, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)ethanamine;N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-N-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrrole-3-carboxamide;2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2-fluorophenyl)methyl]ethanamine;2-fluorobenzaldehyde;5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 157363258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).