Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

C₂₉H₃₅N₅O₅ — CID 156781185

About Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781185) has the molecular formula C₂₉H₃₅N₅O₅ and a molecular weight of 533.63 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
• PubChem CID: 156781185
• Molecular Formula: C₂₉H₃₅N₅O₅
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.26
• IUPAC Name: pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
• SMILES: COCCN1CCN(c2ccc(OC)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
• InChI: InChI=1S/C29H35N5O5/c1-37-17-16-33-12-14-34(15-13-33)27-10-9-25(38-2)18-26(27)28(35)32-24-7-5-22(6-8-24)20-31-29(36)39-21-23-4-3-11-30-19-23/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35)
• InChIKey: SIKDOWIWMSTJIV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

The IUPAC name of Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781185) is pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is COCCN1CCN(c2ccc(OC)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.

What is the InChIKey of Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

The InChIKey is SIKDOWIWMSTJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-37-17-16-33-12-14-34(15-13-33)27-10-9-25(38-2)18-26(27)28(35)32-24-7-5-22(6-8-24)20-31-29(36)39-21-23-4-3-11-30-19-23/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,31,36)(H,32,35).

What are the key properties of Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?

Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 533.63 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781185 — identifiers, structure, computed properties (public domain)

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