4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H35N5O4 — CID 160939165

IUPAC4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(N2CCC(N)(C(=O)O)CC2)cc1.Cc1ccc(N2CCC3(CC2)NC(=O)NC3=O)cc1
InChIInChI=1S/C14H17N3O2.C13H18N2O2/c1-10-2-4-11(5-3-10)17-8-6-14(7-9-17)12(18)15-13(19)16-14;1-10-2-4-11(5-3-10)15-8-6-13(14,7-9-15)12(16)17/h2-5H,6-9H2,1H3,(H2,15,16,18,19);2-5H,6-9,14H2,1H3,(H,16,17)
InChIKeySUGSXOAMGSICIP-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.55
Rot. Bonds3

About 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 160939165) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID160939165
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(N2CCC(N)(C(=O)O)CC2)cc1.Cc1ccc(N2CCC3(CC2)NC(=O)NC3=O)cc1
InChIInChI=1S/C14H17N3O2.C13H18N2O2/c1-10-2-4-11(5-3-10)17-8-6-14(7-9-17)12(18)15-13(19)16-14;1-10-2-4-11(5-3-10)15-8-6-13(14,7-9-15)12(16)17/h2-5H,6-9H2,1H3,(H2,15,16,18,19);2-5H,6-9,14H2,1H3,(H,16,17)
InChIKeySUGSXOAMGSICIP-UHFFFAOYSA-N
XLogP2.55
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 160939165) is 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(N2CCC(N)(C(=O)O)CC2)cc1.Cc1ccc(N2CCC3(CC2)NC(=O)NC3=O)cc1.
What is the InChIKey of 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SUGSXOAMGSICIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C13H18N2O2/c1-10-2-4-11(5-3-10)17-8-6-14(7-9-17)12(18)15-13(19)16-14;1-10-2-4-11(5-3-10)15-8-6-13(14,7-9-15)12(16)17/h2-5H,6-9H2,1H3,(H2,15,16,18,19);2-5H,6-9,14H2,1H3,(H,16,17).
What are the key properties of 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 493.61 g/mol, XLogP of 2.55, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-methylphenyl)piperidine-4-carboxylic acid;8-(4-methylphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 160939165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).