(5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C18H28N6O3 — CID 97491451

About (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97491451) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• PubChem CID: 97491451
• Molecular Formula: C18H28N6O3
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.22
• IUPAC Name: (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• SMILES: Cn1ccnc1CN1CC[C@]2(CC(C(=O)NCCN3CCOCC3)=NO2)C1
• InChI: InChI=1S/C18H28N6O3/c1-22-6-3-19-16(22)13-24-5-2-18(14-24)12-15(21-27-18)17(25)20-4-7-23-8-10-26-11-9-23/h3,6H,2,4-5,7-14H2,1H3,(H,20,25)/t18-/m0/s1
• InChIKey: CQJRNXMQRVTVOG-SFHVURJKSA-N
• XLogP: -0.41
• TPSA: 84.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The IUPAC name of (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97491451) is (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

What is the SMILES notation for (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The canonical SMILES for (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is Cn1ccnc1CN1CC[C@]2(CC(C(=O)NCCN3CCOCC3)=NO2)C1.

What is the InChIKey of (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The InChIKey is CQJRNXMQRVTVOG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-22-6-3-19-16(22)13-24-5-2-18(14-24)12-15(21-27-18)17(25)20-4-7-23-8-10-26-11-9-23/h3,6H,2,4-5,7-14H2,1H3,(H,20,25)/t18-/m0/s1.

What are the key properties of (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

(5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of -0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97491451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).