(2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one

C33H44N4O4 — CID 143687769

About (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one

(2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one (PubChem CID 143687769) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one.

Molecular Properties

• Compound Name: (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one
• PubChem CID: 143687769
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one
• SMILES: C=C[C@H](OC1CCCCO1)C(O)(CC)c1ccc(N2CC[C@@]3(C[C@@H]3c3ccccc3N3CCN(C)CC3)C2=O)cn1
• InChI: InChI=1S/C33H44N4O4/c1-4-29(41-30-12-8-9-21-40-30)33(39,5-2)28-14-13-24(23-34-28)37-16-15-32(31(37)38)22-26(32)25-10-6-7-11-27(25)36-19-17-35(3)18-20-36/h4,6-7,10-11,13-14,23,26,29-30,39H,1,5,8-9,12,15-22H2,2-3H3/t26-,29+,30?,32+,33?/m1/s1
• InChIKey: IZKCBBXKJRHAPQ-PHAFLEHBSA-N
• XLogP: 4.44
• TPSA: 78.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one?

The IUPAC name of (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one (CID 143687769) is (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one.

What is the SMILES notation for (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one?

The canonical SMILES for (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one is C=C[C@H](OC1CCCCO1)C(O)(CC)c1ccc(N2CC[C@@]3(C[C@@H]3c3ccccc3N3CCN(C)CC3)C2=O)cn1.

What is the InChIKey of (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one?

The InChIKey is IZKCBBXKJRHAPQ-PHAFLEHBSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-4-29(41-30-12-8-9-21-40-30)33(39,5-2)28-14-13-24(23-34-28)37-16-15-32(31(37)38)22-26(32)25-10-6-7-11-27(25)36-19-17-35(3)18-20-36/h4,6-7,10-11,13-14,23,26,29-30,39H,1,5,8-9,12,15-22H2,2-3H3/t26-,29+,30?,32+,33?/m1/s1.

What are the key properties of (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one?

(2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one has a molecular weight of 560.74 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-5-[6-[(4S)-3-hydroxy-4-(oxan-2-yloxy)hex-5-en-3-yl]-3-pyridinyl]-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-azaspiro[2.4]heptan-4-one is sourced from PubChem (CID 143687769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).