ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C23H33FN6O2 — CID 175628678

IUPACethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4nc(F)ccc4C(=CN)/C=N/C)CC3)C2)C1
InChIInChI=1S/C23H33FN6O2/c1-3-32-22(31)30-15-23(16-30)7-6-18(12-23)28-8-10-29(11-9-28)21-19(4-5-20(24)27-21)17(13-25)14-26-2/h4-5,13-14,18H,3,6-12,15-16,25H2,1-2H3/b17-13?,26-14+/t18-/m1/s1
InChIKeySQHCPQWKJUXINO-XZSXSJEBSA-N
MW444.56 g/mol
LogP2.35
Rot. Bonds5

About ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 175628678) has the molecular formula C23H33FN6O2 and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID175628678
Molecular FormulaC23H33FN6O2
Molecular Weight444.56 g/mol
Exact Mass444.26
IUPAC Nameethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC[C@@H](N3CCN(c4nc(F)ccc4C(=CN)/C=N/C)CC3)C2)C1
InChIInChI=1S/C23H33FN6O2/c1-3-32-22(31)30-15-23(16-30)7-6-18(12-23)28-8-10-29(11-9-28)21-19(4-5-20(24)27-21)17(13-25)14-26-2/h4-5,13-14,18H,3,6-12,15-16,25H2,1-2H3/b17-13?,26-14+/t18-/m1/s1
InChIKeySQHCPQWKJUXINO-XZSXSJEBSA-N
XLogP2.35
TPSA87.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[4-[(6R)-2-ethoxycarbonyl-2-azaspiro[3.4]octan-6-yl]piperazin-1-yl]-3-pyridinyl]boronic acid
CID 171850088
ethyl 6-[4-[3-(3-fluoro-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849674
ethyl 6-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849927
ethyl 6-[4-(3-cyclopropyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849470
ethyl 6-[4-(3-ethoxycarbonyloxy-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850132
ethyl (6R)-6-[4-[4-fluoro-3-(3-methoxypyrazin-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850064
ethyl (6R)-6-[4-(3-piperazin-1-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850152
ethyl 6-[4-[3-(2,6-dimethylphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850104
ethyl 6-[4-[2-(4-methoxypiperidin-1-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171092638
ethyl 6-[4-[3-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849832
ethyl (6R)-6-[4-[3-(5-methyl-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 155683305
ethyl (6R)-6-[4-[3-(6-cyano-3-pyridinyl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849628

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 175628678) is ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4nc(F)ccc4C(=CN)/C=N/C)CC3)C2)C1.
What is the InChIKey of ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is SQHCPQWKJUXINO-XZSXSJEBSA-N. The full InChI is InChI=1S/C23H33FN6O2/c1-3-32-22(31)30-15-23(16-30)7-6-18(12-23)28-8-10-29(11-9-28)21-19(4-5-20(24)27-21)17(13-25)14-26-2/h4-5,13-14,18H,3,6-12,15-16,25H2,1-2H3/b17-13?,26-14+/t18-/m1/s1.
What are the key properties of ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?
ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[4-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-6-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 175628678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).