methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate

C33H43N7O5 — CID 166095370

About methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate

methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate (PubChem CID 166095370) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate
• PubChem CID: 166095370
• Molecular Formula: C33H43N7O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(N2CCC3(CCN(CC4CCN(c5cc(OC)c([N+](=O)[O-])cc5-c5cnn(C)c5)CC4)CC3)CC2)cn1
• InChI: InChI=1S/C33H43N7O5/c1-36-23-25(20-35-36)27-18-30(40(42)43)31(44-2)19-29(27)39-12-6-24(7-13-39)22-37-14-8-33(9-15-37)10-16-38(17-11-33)26-4-5-28(34-21-26)32(41)45-3/h4-5,18-21,23-24H,6-17,22H2,1-3H3
• InChIKey: XZRVHODGIMDMEO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate (CID 166095370) is methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate is COC(=O)c1ccc(N2CCC3(CCN(CC4CCN(c5cc(OC)c([N+](=O)[O-])cc5-c5cnn(C)c5)CC4)CC3)CC2)cn1.

What is the InChIKey of methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate?

The InChIKey is XZRVHODGIMDMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-36-23-25(20-35-36)27-18-30(40(42)43)31(44-2)19-29(27)39-12-6-24(7-13-39)22-37-14-8-33(9-15-37)10-16-38(17-11-33)26-4-5-28(34-21-26)32(41)45-3/h4-5,18-21,23-24H,6-17,22H2,1-3H3.

What are the key properties of methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate?

methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate has a molecular weight of 617.75 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[9-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 166095370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).