(1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C28H34N2O7 — CID 90692127

About (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90692127) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 90692127
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2=C(CO)[C@H]3CN(C(C)=O)C[C@@H](C2)N3C(=O)O)cc1
• InChI: InChI=1S/C28H34N2O7/c1-19(32)29-15-22-14-24(25(17-31)26(16-29)30(22)28(33)34)20-8-10-23(11-9-20)37-13-5-12-36-18-21-6-3-4-7-27(21)35-2/h3-4,6-11,22,26,31H,5,12-18H2,1-2H3,(H,33,34)/t22-,26-/m1/s1
• InChIKey: KSZYMOUSYWUORD-ATIYNZHBSA-N
• XLogP: 3.41
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90692127) is (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2=C(CO)[C@H]3CN(C(C)=O)C[C@@H](C2)N3C(=O)O)cc1.

What is the InChIKey of (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is KSZYMOUSYWUORD-ATIYNZHBSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-19(32)29-15-22-14-24(25(17-31)26(16-29)30(22)28(33)34)20-8-10-23(11-9-20)37-13-5-12-36-18-21-6-3-4-7-27(21)35-2/h3-4,6-11,22,26,31H,5,12-18H2,1-2H3,(H,33,34)/t22-,26-/m1/s1.

What are the key properties of (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

(1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-acetyl-6-(hydroxymethyl)-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90692127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).