N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C30H42N3O5+ — CID 6575447

About N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 6575447) has the molecular formula C30H42N3O5+ and a molecular weight of 524.68 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 6575447
• Molecular Formula: C30H42N3O5+
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.31
• IUPAC Name: N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C30H41N3O5/c1-17(34)31-22-11-9-18-13-25(36-6)27(37-7)28(38-8)26(18)20-10-12-23(24(35)14-21(20)22)32-19-15-29(2,3)33-30(4,5)16-19/h10,12-14,19,22,33H,9,11,15-16H2,1-8H3,(H,31,34)(H,32,35)/p+1/t22-/m0/s1
• InChIKey: MHDVWKYIIVNXDK-QFIPXVFZSA-O
• XLogP: 3.56
• TPSA: 102.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 6575447) is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is MHDVWKYIIVNXDK-QFIPXVFZSA-O. The full InChI is InChI=1S/C30H41N3O5/c1-17(34)31-22-11-9-18-13-25(36-6)27(37-7)28(38-8)26(18)20-10-12-23(24(35)14-21(20)22)32-19-15-29(2,3)33-30(4,5)16-19/h10,12-14,19,22,33H,9,11,15-16H2,1-8H3,(H,31,34)(H,32,35)/p+1/t22-/m0/s1.

What are the key properties of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 524.68 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 6575447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).