methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate

C26H38N4O4 — CID 11648474

IUPACmethyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(C(C)C)NC23CCN(C(=O)NC2CCCCC2)CC3)cc1
InChIInChI=1S/C26H38N4O4/c1-18(2)22-23(31)30(17-19-9-11-20(12-10-19)24(32)34-3)26(28-22)13-15-29(16-14-26)25(33)27-21-7-5-4-6-8-21/h9-12,18,21-22,28H,4-8,13-17H2,1-3H3,(H,27,33)
InChIKeyAVXMZQAUELRBQS-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate

methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate (PubChem CID 11648474) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
PubChem CID11648474
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Namemethyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(C(C)C)NC23CCN(C(=O)NC2CCCCC2)CC3)cc1
InChIInChI=1S/C26H38N4O4/c1-18(2)22-23(31)30(17-19-9-11-20(12-10-19)24(32)34-3)26(28-22)13-15-29(16-14-26)25(33)27-21-7-5-4-6-8-21/h9-12,18,21-22,28H,4-8,13-17H2,1-3H3,(H,27,33)
InChIKeyAVXMZQAUELRBQS-UHFFFAOYSA-N
XLogP3.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 11719870
3-[[8-(3,4-dimethoxybenzoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzonitrile
CID 67165895
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide
CID 87596442
methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 67166092
(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145823
methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
CID 113110616
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 43015464
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene
CID 157375553
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
N-cyclohexyl-4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxamide
CID 3676198

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate (CID 11648474) is methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(C(C)C)NC23CCN(C(=O)NC2CCCCC2)CC3)cc1.
What is the InChIKey of methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The InChIKey is AVXMZQAUELRBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-18(2)22-23(31)30(17-19-9-11-20(12-10-19)24(32)34-3)26(28-22)13-15-29(16-14-26)25(33)27-21-7-5-4-6-8-21/h9-12,18,21-22,28H,4-8,13-17H2,1-3H3,(H,27,33).
What are the key properties of methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate has a molecular weight of 470.61 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate is sourced from PubChem (CID 11648474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).