(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C16H29N3O4 — CID 97286758

IUPAC(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOCCOCC(=O)N1CCN(C)[C@]2(CCC(=O)N(C)CC2)C1
InChIInChI=1S/C16H29N3O4/c1-17-7-6-16(5-4-14(17)20)13-19(9-8-18(16)2)15(21)12-23-11-10-22-3/h4-13H2,1-3H3/t16-/m0/s1
InChIKeyQZBLQLAYFVVKJR-INIZCTEOSA-N
MW327.43 g/mol
LogP-0.20
Rot. Bonds5

About (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97286758) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97286758
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCOCCOCC(=O)N1CCN(C)[C@]2(CCC(=O)N(C)CC2)C1
InChIInChI=1S/C16H29N3O4/c1-17-7-6-16(5-4-14(17)20)13-19(9-8-18(16)2)15(21)12-23-11-10-22-3/h4-13H2,1-3H3/t16-/m0/s1
InChIKeyQZBLQLAYFVVKJR-INIZCTEOSA-N
XLogP-0.20
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97121832
(6R)-1,10-dimethyl-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97206360
1,10-dimethyl-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72922246
(6S)-1,10-dimethyl-4-(4-pyrazol-1-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97136319
1,10-dimethyl-4-(2-propoxyethyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70710897
4-(2H-benzotriazole-5-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72899051
10-(cyclopropylmethyl)-4-(3-ethoxypropanoyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72878417
4-(5-ethoxyfuran-2-carbonyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72850908
(6R)-10-(2-methoxyethyl)-1-methyl-4-(1H-pyrrole-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97112786
1,10-dimethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72914414
(6R)-4-(furan-2-carbonyl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97150981
2-butyl-8-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72936910

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97286758) is (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is COCCOCC(=O)N1CCN(C)[C@]2(CCC(=O)N(C)CC2)C1.
What is the InChIKey of (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is QZBLQLAYFVVKJR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-17-7-6-16(5-4-14(17)20)13-19(9-8-18(16)2)15(21)12-23-11-10-22-3/h4-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 327.43 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-(2-methoxyethoxy)acetyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97286758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).