6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid

C27H36N4O10 — CID 154945410

About 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid

6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid (PubChem CID 154945410) has the molecular formula C27H36N4O10 and a molecular weight of 576.60 g/mol. Its IUPAC name is 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid.

Molecular Properties

• Compound Name: 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid
• PubChem CID: 154945410
• Molecular Formula: C27H36N4O10
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.24
• IUPAC Name: 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid
• SMILES: COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2cc(C)c(C(=O)O)cn2)C1.O=NO
• InChI: InChI=1S/C27H35N3O8.HNO2/c1-15-7-24(28-9-19(15)26(35)36)29-10-18(11-29)38-23-8-17(5-6-22(23)37-4)20-12-30(25(34)21(33)13-31)14-27(20,3)16(2)32;2-1-3/h5-9,16,18,20-21,31-33H,10-14H2,1-4H3,(H,35,36);(H,2,3)/t16?,20-,21?,27-;/m0./s1
• InChIKey: CDBCJWFWKQIUEO-YMMNUHMBSA-N
• XLogP: 1.17
• TPSA: 202.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid?

The IUPAC name of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid (CID 154945410) is 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid.

What is the SMILES notation for 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid?

The canonical SMILES for 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid is COc1ccc([C@@H]2CN(C(=O)C(O)CO)C[C@@]2(C)C(C)O)cc1OC1CN(c2cc(C)c(C(=O)O)cn2)C1.O=NO.

What is the InChIKey of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid?

The InChIKey is CDBCJWFWKQIUEO-YMMNUHMBSA-N. The full InChI is InChI=1S/C27H35N3O8.HNO2/c1-15-7-24(28-9-19(15)26(35)36)29-10-18(11-29)38-23-8-17(5-6-22(23)37-4)20-12-30(25(34)21(33)13-31)14-27(20,3)16(2)32;2-1-3/h5-9,16,18,20-21,31-33H,10-14H2,1-4H3,(H,35,36);(H,2,3)/t16?,20-,21?,27-;/m0./s1.

What are the key properties of 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid?

6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid has a molecular weight of 576.60 g/mol, XLogP of 1.17, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-[(3S,4S)-1-(2,3-dihydroxypropanoyl)-4-(1-hydroxyethyl)-4-methylpyrrolidin-3-yl]-2-methoxyphenoxy]azetidin-1-yl]-4-methylpyridine-3-carboxylic acid;nitrous acid is sourced from PubChem (CID 154945410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).