1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C25H39N3O4 — CID 126490829

IUPAC1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CC)C2(CCC(O)([C@@H](C)N(C)CCCc3cc(O)ccc3C)CC2)C1=O
InChIInChI=1S/C25H39N3O4/c1-6-27-22(30)24(28(7-2)23(27)31)12-14-25(32,15-13-24)19(4)26(5)16-8-9-20-17-21(29)11-10-18(20)3/h10-11,17,19,29,32H,6-9,12-16H2,1-5H3/t19-,24?,25?/m1/s1
InChIKeyPWGIFBAURJZFCG-PNEAOOGRSA-N
MW445.60 g/mol
LogP3.30
Rot. Bonds8

About 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 126490829) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID126490829
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CC)C2(CCC(O)([C@@H](C)N(C)CCCc3cc(O)ccc3C)CC2)C1=O
InChIInChI=1S/C25H39N3O4/c1-6-27-22(30)24(28(7-2)23(27)31)12-14-25(32,15-13-24)19(4)26(5)16-8-9-20-17-21(29)11-10-18(20)3/h10-11,17,19,29,32H,6-9,12-16H2,1-5H3/t19-,24?,25?/m1/s1
InChIKeyPWGIFBAURJZFCG-PNEAOOGRSA-N
XLogP3.30
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 126490829) is 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CC)C2(CCC(O)([C@@H](C)N(C)CCCc3cc(O)ccc3C)CC2)C1=O.
What is the InChIKey of 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is PWGIFBAURJZFCG-PNEAOOGRSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-6-27-22(30)24(28(7-2)23(27)31)12-14-25(32,15-13-24)19(4)26(5)16-8-9-20-17-21(29)11-10-18(20)3/h10-11,17,19,29,32H,6-9,12-16H2,1-5H3/t19-,24?,25?/m1/s1.
What are the key properties of 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 445.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-hydroxy-8-[(1R)-1-[3-(5-hydroxy-2-methylphenyl)propyl-methylamino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 126490829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).