N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide

C29H28ClN5O4 — CID 87850419

About N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide

N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide (PubChem CID 87850419) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide
• PubChem CID: 87850419
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide
• SMILES: C#Cc1cc(OC)c(NC(=O)c2ccc(C=NN3CCC(CO)CC3)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
• InChI: InChI=1S/C29H28ClN5O4/c1-3-19-14-24(29(38)33-26-9-8-23(30)17-31-26)27(25(15-19)39-2)34-28(37)22-6-4-20(5-7-22)16-32-35-12-10-21(18-36)11-13-35/h1,4-9,14-17,21,36H,10-13,18H2,2H3,(H,34,37)(H,31,33,38)
• InChIKey: MLDVGJHNUKFZTB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide?

The IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide (CID 87850419) is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide is C#Cc1cc(OC)c(NC(=O)c2ccc(C=NN3CCC(CO)CC3)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide?

The InChIKey is MLDVGJHNUKFZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-3-19-14-24(29(38)33-26-9-8-23(30)17-31-26)27(25(15-19)39-2)34-28(37)22-6-4-20(5-7-22)16-32-35-12-10-21(18-36)11-13-35/h1,4-9,14-17,21,36H,10-13,18H2,2H3,(H,34,37)(H,31,33,38).

What are the key properties of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide?

N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide has a molecular weight of 546.03 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 87850419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).