2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen

C30H44FN5O — CID 177040792

About 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen

2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen (PubChem CID 177040792) has the molecular formula C30H44FN5O and a molecular weight of 509.71 g/mol. Its IUPAC name is 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen
• PubChem CID: 177040792
• Molecular Formula: C30H44FN5O
• Molecular Weight: 509.71 g/mol
• Exact Mass: 509.35
• IUPAC Name: 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen
• SMILES: C=C(Cc1nccc(N2CCNC(C)(C)C2)c1CCC)C(=O)CCCCc1cn2cc(C)nc2cc1F.[H][H].[H][H]
• InChI: InChI=1S/C30H40FN5O.2H2/c1-6-9-24-26(32-13-12-27(24)35-15-14-33-30(4,5)20-35)16-21(2)28(37)11-8-7-10-23-19-36-18-22(3)34-29(36)17-25(23)31;;/h12-13,17-19,33H,2,6-11,14-16,20H2,1,3-5H3;2*1H
• InChIKey: HQQOSQHGZAVFHB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen?

The IUPAC name of 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen (CID 177040792) is 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen.

What is the SMILES notation for 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen?

The canonical SMILES for 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen is C=C(Cc1nccc(N2CCNC(C)(C)C2)c1CCC)C(=O)CCCCc1cn2cc(C)nc2cc1F.[H][H].[H][H].

What is the InChIKey of 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen?

The InChIKey is HQQOSQHGZAVFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O.2H2/c1-6-9-24-26(32-13-12-27(24)35-15-14-33-30(4,5)20-35)16-21(2)28(37)11-8-7-10-23-19-36-18-22(3)34-29(36)17-25(23)31;;/h12-13,17-19,33H,2,6-11,14-16,20H2,1,3-5H3;2*1H.

What are the key properties of 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen?

2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen has a molecular weight of 509.71 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,3-dimethylpiperazin-1-yl)-3-propyl-2-pyridinyl]methyl]-7-(7-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)hept-1-en-3-one;molecular hydrogen is sourced from PubChem (CID 177040792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).