N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide

C32H44BN3O5 — CID 123330408

About N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide

N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide (PubChem CID 123330408) has the molecular formula C32H44BN3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide
• PubChem CID: 123330408
• Molecular Formula: C32H44BN3O5
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.34
• IUPAC Name: N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide
• SMILES: CC(C)CC(NCC(C=O)(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B1OC2CC3CC(C3(C)C)C2(C)O1
• InChI: InChI=1S/C32H44BN3O5/c1-20(2)15-28(33-40-27-17-23-16-26(30(23,4)5)31(27,6)41-33)34-18-32(19-37,21(3)38)36-29(39)25-14-10-13-24(35-25)22-11-8-7-9-12-22/h7-14,19-21,23,26-28,34,38H,15-18H2,1-6H3,(H,36,39)
• InChIKey: XHJLZHBDVGZEJR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide?

The IUPAC name of N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide (CID 123330408) is N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide?

The canonical SMILES for N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide is CC(C)CC(NCC(C=O)(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B1OC2CC3CC(C3(C)C)C2(C)O1.

What is the InChIKey of N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide?

The InChIKey is XHJLZHBDVGZEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BN3O5/c1-20(2)15-28(33-40-27-17-23-16-26(30(23,4)5)31(27,6)41-33)34-18-32(19-37,21(3)38)36-29(39)25-14-10-13-24(35-25)22-11-8-7-9-12-22/h7-14,19-21,23,26-28,34,38H,15-18H2,1-6H3,(H,36,39).

What are the key properties of N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide?

N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide has a molecular weight of 561.53 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-formyl-3-hydroxy-1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]butan-2-yl]-6-phenylpyridine-2-carboxamide is sourced from PubChem (CID 123330408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).