3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one

C21H27N5O2 — CID 97398096

About 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one

3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one (PubChem CID 97398096) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one
• PubChem CID: 97398096
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one
• SMILES: O=C(CCc1cccnc1)N1CCC[C@@]2(COCCN(c3ncccn3)C2)C1
• InChI: InChI=1S/C21H27N5O2/c27-19(6-5-18-4-1-8-22-14-18)25-11-2-7-21(15-25)16-26(12-13-28-17-21)20-23-9-3-10-24-20/h1,3-4,8-10,14H,2,5-7,11-13,15-17H2/t21-/m1/s1
• InChIKey: ZLWWGHWHFQDJIS-OAQYLSRUSA-N
• XLogP: 1.95
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one?

The IUPAC name of 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one (CID 97398096) is 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one.

What is the SMILES notation for 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one?

The canonical SMILES for 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one is O=C(CCc1cccnc1)N1CCC[C@@]2(COCCN(c3ncccn3)C2)C1.

What is the InChIKey of 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one?

The InChIKey is ZLWWGHWHFQDJIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-19(6-5-18-4-1-8-22-14-18)25-11-2-7-21(15-25)16-26(12-13-28-17-21)20-23-9-3-10-24-20/h1,3-4,8-10,14H,2,5-7,11-13,15-17H2/t21-/m1/s1.

What are the key properties of 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one?

3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one has a molecular weight of 381.48 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-3-yl-1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one is sourced from PubChem (CID 97398096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).