5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide

C22H32N4O4 — CID 176500603

About 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide

5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide (PubChem CID 176500603) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide
• PubChem CID: 176500603
• Molecular Formula: C22H32N4O4
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.24
• IUPAC Name: 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide
• SMILES: CN1C[C@@H](NC(=O)c2cncc(O)c2)CC[C@@H](C(=O)N2CCC3(CCOCC3)C2)C1
• InChI: InChI=1S/C22H32N4O4/c1-25-13-16(21(29)26-7-4-22(15-26)5-8-30-9-6-22)2-3-18(14-25)24-20(28)17-10-19(27)12-23-11-17/h10-12,16,18,27H,2-9,13-15H2,1H3,(H,24,28)/t16-,18+/m1/s1
• InChIKey: IUZUKVNWOQPCOL-AEFFLSMTSA-N
• XLogP: 1.26
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide?

The IUPAC name of 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide (CID 176500603) is 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide is CN1C[C@@H](NC(=O)c2cncc(O)c2)CC[C@@H](C(=O)N2CCC3(CCOCC3)C2)C1.

What is the InChIKey of 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide?

The InChIKey is IUZUKVNWOQPCOL-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-25-13-16(21(29)26-7-4-22(15-26)5-8-30-9-6-22)2-3-18(14-25)24-20(28)17-10-19(27)12-23-11-17/h10-12,16,18,27H,2-9,13-15H2,1H3,(H,24,28)/t16-,18+/m1/s1.

What are the key properties of 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide?

5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-N-[(3S,6R)-1-methyl-6-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)azepan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176500603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).