(3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C29H40ClN3O4 — CID 10208678

IUPAC(3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C29H39N3O4.ClH/c1-4-5-17-32-27(34)25(26(33)21(2)3)30-28(35)29(32)15-18-31(19-16-29)20-22-11-13-24(14-12-22)36-23-9-7-6-8-10-23;/h6-14,21,25-26,33H,4-5,15-20H2,1-3H3,(H,30,35);1H/t25-,26+;/m0./s1
InChIKeyMNIKGZYFLQZIHV-ZDGKEXRSSA-N
MW530.11 g/mol
LogP4.38
Rot. Bonds9

About (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10208678) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID10208678
Molecular FormulaC29H40ClN3O4
Molecular Weight530.11 g/mol
Exact Mass529.27
IUPAC Name(3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C29H39N3O4.ClH/c1-4-5-17-32-27(34)25(26(33)21(2)3)30-28(35)29(32)15-18-31(19-16-29)20-22-11-13-24(14-12-22)36-23-9-7-6-8-10-23;/h6-14,21,25-26,33H,4-5,15-20H2,1-3H3,(H,30,35);1H/t25-,26+;/m0./s1
InChIKeyMNIKGZYFLQZIHV-ZDGKEXRSSA-N
XLogP4.38
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.11
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10208678) is (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is MNIKGZYFLQZIHV-ZDGKEXRSSA-N. The full InChI is InChI=1S/C29H39N3O4.ClH/c1-4-5-17-32-27(34)25(26(33)21(2)3)30-28(35)29(32)15-18-31(19-16-29)20-22-11-13-24(14-12-22)36-23-9-7-6-8-10-23;/h6-14,21,25-26,33H,4-5,15-20H2,1-3H3,(H,30,35);1H/t25-,26+;/m0./s1.
What are the key properties of (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 530.11 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10208678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).