N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide

C28H32N2O4 — CID 133132039

IUPACN-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
SMILESCCO[C@@H]1[C@@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C(=O)[C@@H]1C[C@H]3C=C[C@@H]1C3)CC2
InChIInChI=1S/C28H32N2O4/c1-2-33-25-24(29-26(31)23-8-5-15-34-23)20-6-3-4-7-22(20)28(25)11-13-30(14-12-28)27(32)21-17-18-9-10-19(21)16-18/h3-10,15,18-19,21,24-25H,2,11-14,16-17H2,1H3,(H,29,31)/t18-,19+,21+,24-,25+/m0/s1
InChIKeyXYRQRNYHEDDRAY-STUFIMANSA-N
MW460.57 g/mol
LogP4.24
Rot. Bonds5

About N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide

N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide (PubChem CID 133132039) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
PubChem CID133132039
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
SMILESCCO[C@@H]1[C@@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C(=O)[C@@H]1C[C@H]3C=C[C@@H]1C3)CC2
InChIInChI=1S/C28H32N2O4/c1-2-33-25-24(29-26(31)23-8-5-15-34-23)20-6-3-4-7-22(20)28(25)11-13-30(14-12-28)27(32)21-17-18-9-10-19(21)16-18/h3-10,15,18-19,21,24-25H,2,11-14,16-17H2,1H3,(H,29,31)/t18-,19+,21+,24-,25+/m0/s1
InChIKeyXYRQRNYHEDDRAY-STUFIMANSA-N
XLogP4.24
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-ethoxy-1'-(3-methylsulfanylpropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
CID 42190119
N-[(1R,2R)-2-ethoxy-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-3-carboxamide
CID 42248211
N-[(1R,2R)-1'-(furan-2-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide
CID 42453668
N-[(1R,2R)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
CID 42431441
N-[(1R,2R)-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-4-methylpyridine-3-carboxamide
CID 56914894
N-[(1S,2S)-2-ethoxy-1'-(1H-indole-5-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-3-carboxamide
CID 133118576
N-[(1R,2R)-2-phenylmethoxy-1'-propylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 118755045
N-[(1R,2R)-2-methoxy-1'-[[1-(3-methylphenyl)imidazol-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide
CID 26350129
N-[(1S,2S)-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-methylbutanamide
CID 133120386
N-[(1R,2R)-1'-(3,3-dimethylbutanoyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-phenylacetamide
CID 42449603
N-[(1R,2R)-1'-[(E)-4-methylpent-2-enoyl]-2-(pyridin-3-ylmethoxy)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
CID 26279563
N-[(1R,2R)-2-ethoxy-1'-[(2-hydroxynaphthalen-1-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
CID 42405344

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide (CID 133132039) is N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide is CCO[C@@H]1[C@@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C(=O)[C@@H]1C[C@H]3C=C[C@@H]1C3)CC2.
What is the InChIKey of N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide?
The InChIKey is XYRQRNYHEDDRAY-STUFIMANSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-33-25-24(29-26(31)23-8-5-15-34-23)20-6-3-4-7-22(20)28(25)11-13-30(14-12-28)27(32)21-17-18-9-10-19(21)16-18/h3-10,15,18-19,21,24-25H,2,11-14,16-17H2,1H3,(H,29,31)/t18-,19+,21+,24-,25+/m0/s1.
What are the key properties of N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide?
N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1'-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]furan-2-carboxamide is sourced from PubChem (CID 133132039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).