1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

C29H43Cl2N5O2 — CID 10187991

IUPAC1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1cnc(-c3ccccc3)[nH]1)CC2.Cl.Cl
InChIInChI=1S/C29H41N5O2.2ClH/c1-2-3-16-34-27(35)25(19-22-10-6-4-7-11-22)32-28(36)29(34)14-17-33(18-15-29)21-24-20-30-26(31-24)23-12-8-5-9-13-23;;/h5,8-9,12-13,20,22,25H,2-4,6-7,10-11,14-19,21H2,1H3,(H,30,31)(H,32,36);2*1H
InChIKeyNXMWMKGIMONOPN-UHFFFAOYSA-N
MW564.60 g/mol
LogP5.35
Rot. Bonds8

About 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 10187991) has the molecular formula C29H43Cl2N5O2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
PubChem CID10187991
Molecular FormulaC29H43Cl2N5O2
Molecular Weight564.60 g/mol
Exact Mass563.28
IUPAC Name1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1cnc(-c3ccccc3)[nH]1)CC2.Cl.Cl
InChIInChI=1S/C29H41N5O2.2ClH/c1-2-3-16-34-27(35)25(19-22-10-6-4-7-11-22)32-28(36)29(34)14-17-33(18-15-29)21-24-20-30-26(31-24)23-12-8-5-9-13-23;;/h5,8-9,12-13,20,22,25H,2-4,6-7,10-11,14-19,21H2,1H3,(H,30,31)(H,32,36);2*1H
InChIKeyNXMWMKGIMONOPN-UHFFFAOYSA-N
XLogP5.35
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 10187991) is 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.
What is the SMILES notation for 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The canonical SMILES for 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1cnc(-c3ccccc3)[nH]1)CC2.Cl.Cl.
What is the InChIKey of 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The InChIKey is NXMWMKGIMONOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2.2ClH/c1-2-3-16-34-27(35)25(19-22-10-6-4-7-11-22)32-28(36)29(34)14-17-33(18-15-29)21-24-20-30-26(31-24)23-12-8-5-9-13-23;;/h5,8-9,12-13,20,22,25H,2-4,6-7,10-11,14-19,21H2,1H3,(H,30,31)(H,32,36);2*1H.
What are the key properties of 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 564.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 10187991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).