1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C26H30N6O3S — CID 86298062

IUPAC1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESNCC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(Cc4nccs4)CC3)cnc1NC2=O
InChIInChI=1S/C26H30N6O3S/c27-16-23(34)32-10-5-26(6-11-32)15-20-13-19(17-29-24(20)30-25(26)35)1-2-22(33)31-8-3-18(4-9-31)14-21-28-7-12-36-21/h1-3,7,12-13,17H,4-6,8-11,14-16,27H2,(H,29,30,35)/b2-1+
InChIKeyPJCDGNCJOKPGSL-OWOJBTEDSA-N
MW506.63 g/mol
LogP2.01
Rot. Bonds5

About 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 86298062) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
PubChem CID86298062
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESNCC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(Cc4nccs4)CC3)cnc1NC2=O
InChIInChI=1S/C26H30N6O3S/c27-16-23(34)32-10-5-26(6-11-32)15-20-13-19(17-29-24(20)30-25(26)35)1-2-22(33)31-8-3-18(4-9-31)14-21-28-7-12-36-21/h1-3,7,12-13,17H,4-6,8-11,14-16,27H2,(H,29,30,35)/b2-1+
InChIKeyPJCDGNCJOKPGSL-OWOJBTEDSA-N
XLogP2.01
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-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 86298062) is 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is NCC(=O)N1CCC2(CC1)Cc1cc(/C=C/C(=O)N3CC=C(Cc4nccs4)CC3)cnc1NC2=O.
What is the InChIKey of 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The InChIKey is PJCDGNCJOKPGSL-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H30N6O3S/c27-16-23(34)32-10-5-26(6-11-32)15-20-13-19(17-29-24(20)30-25(26)35)1-2-22(33)31-8-3-18(4-9-31)14-21-28-7-12-36-21/h1-3,7,12-13,17H,4-6,8-11,14-16,27H2,(H,29,30,35)/b2-1+.
What are the key properties of 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 506.63 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-aminoacetyl)-6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 86298062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).