(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H25N3O3 — CID 95873938

IUPAC(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCc3ccccn3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H25N3O3/c1-14(22)21-13-18(12-16(21)17(23)24)6-10-20(11-7-18)9-5-15-4-2-3-8-19-15/h2-4,8,16H,5-7,9-13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyCELGVHWMHDSLSD-INIZCTEOSA-N
MW331.42 g/mol
LogP1.41
Rot. Bonds4

About (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95873938) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95873938
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCc3ccccn3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H25N3O3/c1-14(22)21-13-18(12-16(21)17(23)24)6-10-20(11-7-18)9-5-15-4-2-3-8-19-15/h2-4,8,16H,5-7,9-13H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyCELGVHWMHDSLSD-INIZCTEOSA-N
XLogP1.41
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-8-(3-pyridin-2-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72909955
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
(3R)-8-acetyl-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95875140
(3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97153585
(3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97147081
4-ethyl-1-(2-pyridin-2-ylethyl)piperidine-4-carboxylic acid
CID 55179316
4-methyl-1-(2-pyridin-2-ylethyl)piperidin-4-ol
CID 80702351
(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577027
(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127460
(4R)-2-cyclopropyl-4-phenyl-9-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97135359
(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96573193
(3S)-2-acetyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97150435

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95873938) is (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(CCc3ccccn3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CELGVHWMHDSLSD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(22)21-13-18(12-16(21)17(23)24)6-10-20(11-7-18)9-5-15-4-2-3-8-19-15/h2-4,8,16H,5-7,9-13H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95873938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).