(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C26H33N3O4 — CID 21064341

IUPAC(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CO)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2
InChIInChI=1S/C26H33N3O4/c1-2-3-15-29-24(31)23(19-30)27-25(32)26(29)13-16-28(17-14-26)18-20-9-11-22(12-10-20)33-21-7-5-4-6-8-21/h4-12,23,30H,2-3,13-19H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyGSFYBAASADDMPZ-QHCPKHFHSA-N
MW451.57 g/mol
LogP2.93
Rot. Bonds8

About (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 21064341) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID21064341
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H](CO)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2
InChIInChI=1S/C26H33N3O4/c1-2-3-15-29-24(31)23(19-30)27-25(32)26(29)13-16-28(17-14-26)18-20-9-11-22(12-10-20)33-21-7-5-4-6-8-21/h4-12,23,30H,2-3,13-19H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyGSFYBAASADDMPZ-QHCPKHFHSA-N
XLogP2.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 69415675
4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
CID 23577529
(3S)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23412507
3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 21064172
4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 69495271
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-fluorophenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136001
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-[4-(hydroxymethyl)phenoxy]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635502
4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile
CID 69411611
4-[4-[[1-butyl-3-[cyclopentyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 22135988
4-[4-[[(3R)-1-butyl-3-[(R)-cyclobutyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
CID 56661524
(3R)-3-(2,2-dimethylpropyl)-1-ethyl-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 71164403
1-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22136046

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 21064341) is (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H](CO)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.
What is the InChIKey of (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is GSFYBAASADDMPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-2-3-15-29-24(31)23(19-30)27-25(32)26(29)13-16-28(17-14-26)18-20-9-11-22(12-10-20)33-21-7-5-4-6-8-21/h4-12,23,30H,2-3,13-19H2,1H3,(H,27,32)/t23-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 451.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 21064341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).