N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C35H38N2O7 — CID 6680514

About N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6680514) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6680514
• Molecular Formula: C35H38N2O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.27
• IUPAC Name: N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: C[C@H]1[C@@H](CN2CCCCCCC2)OC(c2cccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C35H38N2O7/c1-22-30(20-37-16-5-3-2-4-6-17-37)42-35(43-31(22)24-12-10-23(21-38)11-13-24)26-8-7-9-27(18-26)36-32(39)25-14-15-28-29(19-25)34(41)44-33(28)40/h7-15,18-19,22,30-31,35,38H,2-6,16-17,20-21H2,1H3,(H,36,39)/t22-,30+,31+,35?/m0/s1
• InChIKey: KYHXVXGVMMMQPT-OHUGGIKOSA-N
• XLogP: 5.80
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6680514) is N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is C[C@H]1[C@@H](CN2CCCCCCC2)OC(c2cccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is KYHXVXGVMMMQPT-OHUGGIKOSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-22-30(20-37-16-5-3-2-4-6-17-37)42-35(43-31(22)24-12-10-23(21-38)11-13-24)26-8-7-9-27(18-26)36-32(39)25-14-15-28-29(19-25)34(41)44-33(28)40/h7-15,18-19,22,30-31,35,38H,2-6,16-17,20-21H2,1H3,(H,36,39)/t22-,30+,31+,35?/m0/s1.

What are the key properties of N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6680514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).