benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C27H39N3O4 — CID 10116073

IUPACbenzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H39N3O4/c1-2-3-16-30-24(31)23(19-21-10-6-4-7-11-21)28-25(32)27(30)14-17-29(18-15-27)26(33)34-20-22-12-8-5-9-13-22/h5,8-9,12-13,21,23H,2-4,6-7,10-11,14-20H2,1H3,(H,28,32)
InChIKeyVTDDAUFGQOHYHY-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.26
Rot. Bonds7

About benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 10116073) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID10116073
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Namebenzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C27H39N3O4/c1-2-3-16-30-24(31)23(19-21-10-6-4-7-11-21)28-25(32)27(30)14-17-29(18-15-27)26(33)34-20-22-12-8-5-9-13-22/h5,8-9,12-13,21,23H,2-4,6-7,10-11,14-20H2,1H3,(H,28,32)
InChIKeyVTDDAUFGQOHYHY-UHFFFAOYSA-N
XLogP4.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

benzyl 1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 21064546
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715354
1-butyl-3-(cycloheptylmethyl)-9-[(1-methylpyridin-1-ium-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 142875568
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715452
(3R)-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23577440
2-methylpropyl 5-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]indole-1-carboxylate
CID 58715395
(3S)-1-butyl-3-(cyclohexylmethyl)-9-oxido-9-[(4-phenoxyphenyl)methyl]-1,4-diaza-9-azoniaspiro[5.5]undecane-2,5-dione
CID 58715402
(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715424
but-3-enyl (3S)-2,5-dioxo-3-[4-(phenylmethoxycarbonylamino)butyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 21064372
(3R)-9-benzyl-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715388
1-butyl-3-(cyclohexylmethyl)-9-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 142658456
(3S)-1-butyl-3-(hydroxymethyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21064341

Frequently Asked Questions

What is the IUPAC name of benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 10116073) is benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is VTDDAUFGQOHYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-2-3-16-30-24(31)23(19-21-10-6-4-7-11-21)28-25(32)27(30)14-17-29(18-15-27)26(33)34-20-22-12-8-5-9-13-22/h5,8-9,12-13,21,23H,2-4,6-7,10-11,14-20H2,1H3,(H,28,32).
What are the key properties of benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 10116073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).