methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium

C22H33N4O3+ — CID 9296593

IUPACmethyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(C[NH+](C)Cc1ccc(N3CCOCC3)cc1)C2=O
InChIInChI=1S/C22H32N4O3/c1-17-5-3-4-10-22(17)20(27)26(21(28)23-22)16-24(2)15-18-6-8-19(9-7-18)25-11-13-29-14-12-25/h6-9,17H,3-5,10-16H2,1-2H3,(H,23,28)/p+1/t17-,22-/m1/s1
InChIKeyOUCDQSOYKRLJNP-VGOFRKELSA-O
MW401.53 g/mol
LogP1.00
Rot. Bonds5

About methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium

methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium (PubChem CID 9296593) has the molecular formula C22H33N4O3+ and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium
PubChem CID9296593
Molecular FormulaC22H33N4O3+
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Namemethyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(C[NH+](C)Cc1ccc(N3CCOCC3)cc1)C2=O
InChIInChI=1S/C22H32N4O3/c1-17-5-3-4-10-22(17)20(27)26(21(28)23-22)16-24(2)15-18-6-8-19(9-7-18)25-11-13-29-14-12-25/h6-9,17H,3-5,10-16H2,1-2H3,(H,23,28)/p+1/t17-,22-/m1/s1
InChIKeyOUCDQSOYKRLJNP-VGOFRKELSA-O
XLogP1.00
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium?
The IUPAC name of methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium (CID 9296593) is methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium.
What is the SMILES notation for methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium?
The canonical SMILES for methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium is C[C@@H]1CCCC[C@@]12NC(=O)N(C[NH+](C)Cc1ccc(N3CCOCC3)cc1)C2=O.
What is the InChIKey of methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium?
The InChIKey is OUCDQSOYKRLJNP-VGOFRKELSA-O. The full InChI is InChI=1S/C22H32N4O3/c1-17-5-3-4-10-22(17)20(27)26(21(28)23-22)16-24(2)15-18-6-8-19(9-7-18)25-11-13-29-14-12-25/h6-9,17H,3-5,10-16H2,1-2H3,(H,23,28)/p+1/t17-,22-/m1/s1.
What are the key properties of methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium?
methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium has a molecular weight of 401.53 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium is sourced from PubChem (CID 9296593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).