(4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C21H29N3O4 — CID 97193596

IUPAC(4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1ccc(N2CCC(N3CCC4(CC3)NC(=O)C[C@@H]4C(=O)O)CC2)cc1
InChIInChI=1S/C21H29N3O4/c1-28-17-4-2-15(3-5-17)23-10-6-16(7-11-23)24-12-8-21(9-13-24)18(20(26)27)14-19(25)22-21/h2-5,16,18H,6-14H2,1H3,(H,22,25)(H,26,27)/t18-/m1/s1
InChIKeyQXYHJHMBZSUKAU-GOSISDBHSA-N
MW387.48 g/mol
LogP1.72
Rot. Bonds4

About (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97193596) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97193596
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1ccc(N2CCC(N3CCC4(CC3)NC(=O)C[C@@H]4C(=O)O)CC2)cc1
InChIInChI=1S/C21H29N3O4/c1-28-17-4-2-15(3-5-17)23-10-6-16(7-11-23)24-12-8-21(9-13-24)18(20(26)27)14-19(25)22-21/h2-5,16,18H,6-14H2,1H3,(H,22,25)(H,26,27)/t18-/m1/s1
InChIKeyQXYHJHMBZSUKAU-GOSISDBHSA-N
XLogP1.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154567359
(4S)-8-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97186659
ethyl 4-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-4-carboxylate
CID 42518725
(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2910930
1-(4-methoxyphenyl)-4-piperidin-4-ylpiperazine;dihydrochloride
CID 175654296
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
9-(2-methoxyethyl)-2-[1-(4-methoxyphenyl)piperidin-4-yl]-2,9-diazaspiro[4.5]decane
CID 45222559
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
(4R)-8-(2-amino-6-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97191552
(4R)-8-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202571
1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
CID 25224323

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97193596) is (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is COc1ccc(N2CCC(N3CCC4(CC3)NC(=O)C[C@@H]4C(=O)O)CC2)cc1.
What is the InChIKey of (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is QXYHJHMBZSUKAU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-28-17-4-2-15(3-5-17)23-10-6-16(7-11-23)24-12-8-21(9-13-24)18(20(26)27)14-19(25)22-21/h2-5,16,18H,6-14H2,1H3,(H,22,25)(H,26,27)/t18-/m1/s1.
What are the key properties of (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97193596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).