(3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H37N3O3 — CID 71164403

IUPAC(3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCN1C(=O)[C@@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2
InChIInChI=1S/C28H37N3O3/c1-5-31-25(32)24(19-27(2,3)4)29-26(33)28(31)15-17-30(18-16-28)20-21-11-13-23(14-12-21)34-22-9-7-6-8-10-22/h6-14,24H,5,15-20H2,1-4H3,(H,29,33)/t24-/m1/s1
InChIKeyXBWCTXJLAXCSMT-XMMPIXPASA-N
MW463.62 g/mol
LogP4.60
Rot. Bonds6

About (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 71164403) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID71164403
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCN1C(=O)[C@@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2
InChIInChI=1S/C28H37N3O3/c1-5-31-25(32)24(19-27(2,3)4)29-26(33)28(31)15-17-30(18-16-28)20-21-11-13-23(14-12-21)34-22-9-7-6-8-10-22/h6-14,24H,5,15-20H2,1-4H3,(H,29,33)/t24-/m1/s1
InChIKeyXBWCTXJLAXCSMT-XMMPIXPASA-N
XLogP4.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 71164403) is (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCN1C(=O)[C@@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.
What is the InChIKey of (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is XBWCTXJLAXCSMT-XMMPIXPASA-N. The full InChI is InChI=1S/C28H37N3O3/c1-5-31-25(32)24(19-27(2,3)4)29-26(33)28(31)15-17-30(18-16-28)20-21-11-13-23(14-12-21)34-22-9-7-6-8-10-22/h6-14,24H,5,15-20H2,1-4H3,(H,29,33)/t24-/m1/s1.
What are the key properties of (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 463.62 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 71164403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).