1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

C31H44Cl2N4O3 — CID 90665058

IUPAC1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2.Cl.Cl
InChIInChI=1S/C31H42N4O3.2ClH/c1-2-3-18-35-29(36)27(21-24-10-6-4-7-11-24)33-30(37)31(35)16-19-34(20-17-31)23-25-14-15-28(32-22-25)38-26-12-8-5-9-13-26;;/h5,8-9,12-15,22,24,27H,2-4,6-7,10-11,16-21,23H2,1H3,(H,33,37);2*1H
InChIKeyBZORTMLNSYIMGW-UHFFFAOYSA-N
MW591.62 g/mol
LogP6.15
Rot. Bonds9

About 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 90665058) has the molecular formula C31H44Cl2N4O3 and a molecular weight of 591.62 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
PubChem CID90665058
Molecular FormulaC31H44Cl2N4O3
Molecular Weight591.62 g/mol
Exact Mass590.28
IUPAC Name1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2.Cl.Cl
InChIInChI=1S/C31H42N4O3.2ClH/c1-2-3-18-35-29(36)27(21-24-10-6-4-7-11-24)33-30(37)31(35)16-19-34(20-17-31)23-25-14-15-28(32-22-25)38-26-12-8-5-9-13-26;;/h5,8-9,12-15,22,24,27H,2-4,6-7,10-11,16-21,23H2,1H3,(H,33,37);2*1H
InChIKeyBZORTMLNSYIMGW-UHFFFAOYSA-N
XLogP6.15
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 90665058) is 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.
What is the SMILES notation for 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The canonical SMILES for 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2.Cl.Cl.
What is the InChIKey of 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
The InChIKey is BZORTMLNSYIMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3.2ClH/c1-2-3-18-35-29(36)27(21-24-10-6-4-7-11-24)33-30(37)31(35)16-19-34(20-17-31)23-25-14-15-28(32-22-25)38-26-12-8-5-9-13-26;;/h5,8-9,12-15,22,24,27H,2-4,6-7,10-11,16-21,23H2,1H3,(H,33,37);2*1H.
What are the key properties of 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?
1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 591.62 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclohexylmethyl)-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 90665058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).