(3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C32H43N3O3 — CID 21064247

IUPAC(3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@](C)(C2CCCCC2)NC(=O)C12CCN(Cc1cccc(-c3cccc(O)c3)c1)CC2
InChIInChI=1S/C32H43N3O3/c1-3-4-18-35-30(38)31(2,27-13-6-5-7-14-27)33-29(37)32(35)16-19-34(20-17-32)23-24-10-8-11-25(21-24)26-12-9-15-28(36)22-26/h8-12,15,21-22,27,36H,3-7,13-14,16-20,23H2,1-2H3,(H,33,37)/t31-/m0/s1
InChIKeyPSTHDZFLJUXNMG-HKBQPEDESA-N
MW517.71 g/mol
LogP5.49
Rot. Bonds7

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

(3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 21064247) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID21064247
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC Name(3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@](C)(C2CCCCC2)NC(=O)C12CCN(Cc1cccc(-c3cccc(O)c3)c1)CC2
InChIInChI=1S/C32H43N3O3/c1-3-4-18-35-30(38)31(2,27-13-6-5-7-14-27)33-29(37)32(35)16-19-34(20-17-32)23-24-10-8-11-25(21-24)26-12-9-15-28(36)22-26/h8-12,15,21-22,27,36H,3-7,13-14,16-20,23H2,1-2H3,(H,33,37)/t31-/m0/s1
InChIKeyPSTHDZFLJUXNMG-HKBQPEDESA-N
XLogP5.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 21064247) is (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@](C)(C2CCCCC2)NC(=O)C12CCN(Cc1cccc(-c3cccc(O)c3)c1)CC2.
What is the InChIKey of (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is PSTHDZFLJUXNMG-HKBQPEDESA-N. The full InChI is InChI=1S/C32H43N3O3/c1-3-4-18-35-30(38)31(2,27-13-6-5-7-14-27)33-29(37)32(35)16-19-34(20-17-32)23-24-10-8-11-25(21-24)26-12-9-15-28(36)22-26/h8-12,15,21-22,27,36H,3-7,13-14,16-20,23H2,1-2H3,(H,33,37)/t31-/m0/s1.
What are the key properties of (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 517.71 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-cyclohexyl-9-[[3-(3-hydroxyphenyl)phenyl]methyl]-3-methyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 21064247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).