6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

C27H29F3N4O4S — CID 75201462

IUPAC6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2)N1CCC(=Cc2cccs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2S.C2HF3O2/c30-22(29-11-5-18(6-12-29)15-21-2-1-13-32-21)4-3-19-14-20-16-25(7-9-26-10-8-25)24(31)28-23(20)27-17-19;3-2(4,5)1(6)7/h1-4,13-15,17,26H,5-12,16H2,(H,27,28,31);(H,6,7)/b4-3+;
InChIKeyFOZNTPWDVREPTC-BJILWQEISA-N
MW562.61 g/mol
LogP4.36
Rot. Bonds3

About 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 75201462) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID75201462
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Name6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2)N1CCC(=Cc2cccs2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2S.C2HF3O2/c30-22(29-11-5-18(6-12-29)15-21-2-1-13-32-21)4-3-19-14-20-16-25(7-9-26-10-8-25)24(31)28-23(20)27-17-19;3-2(4,5)1(6)7/h1-4,13-15,17,26H,5-12,16H2,(H,27,28,31);(H,6,7)/b4-3+;
InChIKeyFOZNTPWDVREPTC-BJILWQEISA-N
XLogP4.36
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (CID 75201462) is 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is O=C(/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2)N1CCC(=Cc2cccs2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is FOZNTPWDVREPTC-BJILWQEISA-N. The full InChI is InChI=1S/C25H28N4O2S.C2HF3O2/c30-22(29-11-5-18(6-12-29)15-21-2-1-13-32-21)4-3-19-14-20-16-25(7-9-26-10-8-25)24(31)28-23(20)27-17-19;3-2(4,5)1(6)7/h1-4,13-15,17,26H,5-12,16H2,(H,27,28,31);(H,6,7)/b4-3+;.
What are the key properties of 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 562.61 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 75201462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).