[(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone

C33H37N5O4 — CID 98444524

About [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone

[(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 98444524) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 98444524
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: CO[C@@H]1CCC[C@H](C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn34)CC2)C1
• InChI: InChI=1S/C33H37N5O4/c1-23-6-3-7-24(18-23)27-12-13-31-34-32(25-8-4-10-28(19-25)38(40)41)30(37(31)21-27)22-35-14-16-36(17-15-35)33(39)26-9-5-11-29(20-26)42-2/h3-4,6-8,10,12-13,18-19,21,26,29H,5,9,11,14-17,20,22H2,1-2H3/t26-,29+/m0/s1
• InChIKey: OGWZMYMMCGRZAU-LITSAYRRSA-N
• XLogP: 5.73
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 98444524) is [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is CO[C@@H]1CCC[C@H](C(=O)N2CCN(Cc3c(-c4cccc([N+](=O)[O-])c4)nc4ccc(-c5cccc(C)c5)cn34)CC2)C1.

What is the InChIKey of [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The InChIKey is OGWZMYMMCGRZAU-LITSAYRRSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-23-6-3-7-24(18-23)27-12-13-31-34-32(25-8-4-10-28(19-25)38(40)41)30(37(31)21-27)22-35-14-16-36(17-15-35)33(39)26-9-5-11-29(20-26)42-2/h3-4,6-8,10,12-13,18-19,21,26,29H,5,9,11,14-17,20,22H2,1-2H3/t26-,29+/m0/s1.

What are the key properties of [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

[(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 567.69 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 98444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).