(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C33H46ClN3O3 — CID 21064296

IUPAC(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C)cc3)cc1)CC2.Cl
InChIInChI=1S/C33H45N3O3.ClH/c1-3-4-20-36-31(37)30(23-26-8-6-5-7-9-26)34-32(38)33(36)18-21-35(22-19-33)24-27-12-16-29(17-13-27)39-28-14-10-25(2)11-15-28;/h10-17,26,30H,3-9,18-24H2,1-2H3,(H,34,38);1H/t30-;/m0./s1
InChIKeyMPJBMNAUFYMUAX-CZCBIWLKSA-N
MW568.20 g/mol
LogP6.64
Rot. Bonds9

About (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 21064296) has the molecular formula C33H46ClN3O3 and a molecular weight of 568.20 g/mol. Its IUPAC name is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID21064296
Molecular FormulaC33H46ClN3O3
Molecular Weight568.20 g/mol
Exact Mass567.32
IUPAC Name(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C)cc3)cc1)CC2.Cl
InChIInChI=1S/C33H45N3O3.ClH/c1-3-4-20-36-31(37)30(23-26-8-6-5-7-9-26)34-32(38)33(36)18-21-35(22-19-33)24-27-12-16-29(17-13-27)39-28-14-10-25(2)11-15-28;/h10-17,26,30H,3-9,18-24H2,1-2H3,(H,34,38);1H/t30-;/m0./s1
InChIKeyMPJBMNAUFYMUAX-CZCBIWLKSA-N
XLogP6.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.20
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 21064296) is (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C)cc3)cc1)CC2.Cl.
What is the InChIKey of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is MPJBMNAUFYMUAX-CZCBIWLKSA-N. The full InChI is InChI=1S/C33H45N3O3.ClH/c1-3-4-20-36-31(37)30(23-26-8-6-5-7-9-26)34-32(38)33(36)18-21-35(22-19-33)24-27-12-16-29(17-13-27)39-28-14-10-25(2)11-15-28;/h10-17,26,30H,3-9,18-24H2,1-2H3,(H,34,38);1H/t30-;/m0./s1.
What are the key properties of (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 568.20 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 21064296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).