2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride

C45H55ClN6O7 — CID 160657566

About 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride

2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride (PubChem CID 160657566) has the molecular formula C45H55ClN6O7 and a molecular weight of 827.42 g/mol. Its IUPAC name is 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride.

Molecular Properties

• Compound Name: 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride
• PubChem CID: 160657566
• Molecular Formula: C45H55ClN6O7
• Molecular Weight: 827.42 g/mol
• Exact Mass: 826.38
• IUPAC Name: 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride
• SMILES: C.Cl.O=C1NCCC12CCN(Cc1ccc([C@H]3COc4cccnc4O3)cc1)CC2.O=C1NCCC12CCNCC2.O=Cc1ccc([C@H]2COc3cccnc3O2)cc1
• InChI: InChI=1S/C22H25N3O3.C14H11NO3.C8H14N2O.CH4.ClH/c26-21-22(7-11-24-21)8-12-25(13-9-22)14-16-3-5-17(6-4-16)19-15-27-18-2-1-10-23-20(18)28-19;16-8-10-3-5-11(6-4-10)13-9-17-12-2-1-7-15-14(12)18-13;11-7-8(3-6-10-7)1-4-9-5-2-8;;/h1-6,10,19H,7-9,11-15H2,(H,24,26);1-8,13H,9H2;9H,1-6H2,(H,10,11);1H4;1H/t19-;13-;;;/m11.../s1
• InChIKey: OPEOCBHJTIEHHV-MBEFOOCNSA-N
• XLogP: 6.04
• TPSA: 153.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.42
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride?

The IUPAC name of 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride (CID 160657566) is 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride.

What is the SMILES notation for 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride?

The canonical SMILES for 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride is C.Cl.O=C1NCCC12CCN(Cc1ccc([C@H]3COc4cccnc4O3)cc1)CC2.O=C1NCCC12CCNCC2.O=Cc1ccc([C@H]2COc3cccnc3O2)cc1.

What is the InChIKey of 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride?

The InChIKey is OPEOCBHJTIEHHV-MBEFOOCNSA-N. The full InChI is InChI=1S/C22H25N3O3.C14H11NO3.C8H14N2O.CH4.ClH/c26-21-22(7-11-24-21)8-12-25(13-9-22)14-16-3-5-17(6-4-16)19-15-27-18-2-1-10-23-20(18)28-19;16-8-10-3-5-11(6-4-10)13-9-17-12-2-1-7-15-14(12)18-13;11-7-8(3-6-10-7)1-4-9-5-2-8;;/h1-6,10,19H,7-9,11-15H2,(H,24,26);1-8,13H,9H2;9H,1-6H2,(H,10,11);1H4;1H/t19-;13-;;;/m11.../s1.

What are the key properties of 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride?

2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride has a molecular weight of 827.42 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-diazaspiro[4.5]decan-1-one;4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]benzaldehyde;8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one;methane;hydrochloride is sourced from PubChem (CID 160657566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).