3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid

C21H25N3O4 — CID 123568925

IUPAC3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc2c(c1)CC1(CCN(C(=O)C3CCCC3)CC1)C(=O)N2
InChIInChI=1S/C21H25N3O4/c25-17(26)6-5-14-11-16-12-21(20(28)23-18(16)22-13-14)7-9-24(10-8-21)19(27)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H,25,26)(H,22,23,28)
InChIKeyDVGHCKQLSADADO-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.47
Rot. Bonds3

About 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid

3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid (PubChem CID 123568925) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid
PubChem CID123568925
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnc2c(c1)CC1(CCN(C(=O)C3CCCC3)CC1)C(=O)N2
InChIInChI=1S/C21H25N3O4/c25-17(26)6-5-14-11-16-12-21(20(28)23-18(16)22-13-14)7-9-24(10-8-21)19(27)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H,25,26)(H,22,23,28)
InChIKeyDVGHCKQLSADADO-UHFFFAOYSA-N
XLogP2.47
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1'-(cyclopentanecarbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 90410963
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
CID 118087115
6-bromo-1'-(cyclopropanecarbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 90440440
1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 90411568
1'-(2-hydroxyacetyl)-6-[3-oxo-3-[4-(1,2-thiazol-3-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123143147
6-[3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclopropane]-2-one
CID 123785219
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123168576
6-ethenyl-1'-methylspiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 163784693
1'-butanoyl-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
CID 75202148
1'-acetyl-6-[3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123139748
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

Frequently Asked Questions

What is the IUPAC name of 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid (CID 123568925) is 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid is O=C(O)C=Cc1cnc2c(c1)CC1(CCN(C(=O)C3CCCC3)CC1)C(=O)N2.
What is the InChIKey of 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid?
The InChIKey is DVGHCKQLSADADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-17(26)6-5-14-11-16-12-21(20(28)23-18(16)22-13-14)7-9-24(10-8-21)19(27)15-3-1-2-4-15/h5-6,11,13,15H,1-4,7-10,12H2,(H,25,26)(H,22,23,28).
What are the key properties of 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid?
3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-(cyclopentanecarbonyl)-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl]prop-2-enoic acid is sourced from PubChem (CID 123568925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).