1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H38N4O4 — CID 22136076

IUPAC1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2
InChIInChI=1S/C28H38N4O4/c1-4-5-15-32-26(34)24(25(33)20(2)3)30-27(35)28(32)13-16-31(17-14-28)19-21-11-12-23(29-18-21)36-22-9-7-6-8-10-22/h6-12,18,20,24-25,33H,4-5,13-17,19H2,1-3H3,(H,30,35)
InChIKeySRRFOPOXZBYBTQ-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.35
Rot. Bonds9

About 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22136076) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID22136076
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2
InChIInChI=1S/C28H38N4O4/c1-4-5-15-32-26(34)24(25(33)20(2)3)30-27(35)28(32)13-16-31(17-14-28)19-21-11-12-23(29-18-21)36-22-9-7-6-8-10-22/h6-12,18,20,24-25,33H,4-5,13-17,19H2,1-3H3,(H,30,35)
InChIKeySRRFOPOXZBYBTQ-UHFFFAOYSA-N
XLogP3.35
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22136076) is 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2.
What is the InChIKey of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is SRRFOPOXZBYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-4-5-15-32-26(34)24(25(33)20(2)3)30-27(35)28(32)13-16-31(17-14-28)19-21-11-12-23(29-18-21)36-22-9-7-6-8-10-22/h6-12,18,20,24-25,33H,4-5,13-17,19H2,1-3H3,(H,30,35).
What are the key properties of 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 494.64 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-hydroxy-2-methylpropyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22136076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).