(5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide

C22H25N5O3 — CID 97490871

About (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide

(5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide (PubChem CID 97490871) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide.

Molecular Properties

• Compound Name: (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
• PubChem CID: 97490871
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
• SMILES: O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)NCc3ccccc3)C2)C1
• InChI: InChI=1S/C22H25N5O3/c28-20(24-15-18-8-4-10-23-13-18)19-12-22(30-26-19)9-5-11-27(16-22)21(29)25-14-17-6-2-1-3-7-17/h1-4,6-8,10,13H,5,9,11-12,14-16H2,(H,24,28)(H,25,29)/t22-/m0/s1
• InChIKey: KNAMJSHERCGVKO-QFIPXVFZSA-N
• XLogP: 2.22
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?

The IUPAC name of (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide (CID 97490871) is (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide.

What is the SMILES notation for (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?

The canonical SMILES for (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide is O=C(NCc1cccnc1)C1=NO[C@@]2(CCCN(C(=O)NCc3ccccc3)C2)C1.

What is the InChIKey of (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?

The InChIKey is KNAMJSHERCGVKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-20(24-15-18-8-4-10-23-13-18)19-12-22(30-26-19)9-5-11-27(16-22)21(29)25-14-17-6-2-1-3-7-17/h1-4,6-8,10,13H,5,9,11-12,14-16H2,(H,24,28)(H,25,29)/t22-/m0/s1.

What are the key properties of (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide?

(5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-N-benzyl-3-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide is sourced from PubChem (CID 97490871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).