N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C30H36N4O3 — CID 155995300

About N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995300) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995300
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C30H36N4O3/c35-19-18-33(23-24-10-5-4-6-11-24)29(36)25-13-14-28-27(20-25)22-31-15-7-2-1-3-8-17-34(28)30(37)26-12-9-16-32-21-26/h4-6,9-14,16,20-21,31,35H,1-3,7-8,15,17-19,22-23H2
• InChIKey: AMCPMXGZIZFJGJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995300) is N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N(CCO)Cc1ccccc1.

What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is AMCPMXGZIZFJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c35-19-18-33(23-24-10-5-4-6-11-24)29(36)25-13-14-28-27(20-25)22-31-15-7-2-1-3-8-17-34(28)30(37)26-12-9-16-32-21-26/h4-6,9-14,16,20-21,31,35H,1-3,7-8,15,17-19,22-23H2.

What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).