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

C37H39N5O6 — CID 159468173

IUPAC4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESNC1(C(=O)O)CCN(c2ccc(Oc3ccccc3)cc2)CC1.O=C1NC(=O)C2(CCN(c3ccc(Oc4ccccc4)cc3)CC2)N1
InChIInChI=1S/C19H19N3O3.C18H20N2O3/c23-17-19(21-18(24)20-17)10-12-22(13-11-19)14-6-8-16(9-7-14)25-15-4-2-1-3-5-15;19-18(17(21)22)10-12-20(13-11-18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9H,10-13H2,(H2,20,21,23,24);1-9H,10-13,19H2,(H,21,22)
InChIKeyLVLLPSHOPINAMH-UHFFFAOYSA-N
MW649.75 g/mol
LogP5.52
Rot. Bonds7

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

4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 159468173) has the molecular formula C37H39N5O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID159468173
Molecular FormulaC37H39N5O6
Molecular Weight649.75 g/mol
Exact Mass649.29
IUPAC Name4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESNC1(C(=O)O)CCN(c2ccc(Oc3ccccc3)cc2)CC1.O=C1NC(=O)C2(CCN(c3ccc(Oc4ccccc4)cc3)CC2)N1
InChIInChI=1S/C19H19N3O3.C18H20N2O3/c23-17-19(21-18(24)20-17)10-12-22(13-11-19)14-6-8-16(9-7-14)25-15-4-2-1-3-5-15;19-18(17(21)22)10-12-20(13-11-18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9H,10-13H2,(H2,20,21,23,24);1-9H,10-13,19H2,(H,21,22)
InChIKeyLVLLPSHOPINAMH-UHFFFAOYSA-N
XLogP5.52
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 159468173) is 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is NC1(C(=O)O)CCN(c2ccc(Oc3ccccc3)cc2)CC1.O=C1NC(=O)C2(CCN(c3ccc(Oc4ccccc4)cc3)CC2)N1.
What is the InChIKey of 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is LVLLPSHOPINAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C18H20N2O3/c23-17-19(21-18(24)20-17)10-12-22(13-11-19)14-6-8-16(9-7-14)25-15-4-2-1-3-5-15;19-18(17(21)22)10-12-20(13-11-18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9H,10-13H2,(H2,20,21,23,24);1-9H,10-13,19H2,(H,21,22).
What are the key properties of 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 649.75 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-phenoxyphenyl)piperidine-4-carboxylic acid;8-(4-phenoxyphenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 159468173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).