methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate

C33H47N5O4 — CID 69412482

IUPACmethyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(C(c1ccc(C(=O)OC)cc1)c1c(C)n[nH]c1C)CC2
InChIInChI=1S/C33H47N5O4/c1-5-6-18-38-30(39)27(21-24-10-8-7-9-11-24)34-32(41)33(38)16-19-37(20-17-33)29(28-22(2)35-36-23(28)3)25-12-14-26(15-13-25)31(40)42-4/h12-15,24,27,29H,5-11,16-21H2,1-4H3,(H,34,41)(H,35,36)/t27-,29?/m0/s1
InChIKeyGCTODCCEZASHOV-BVOOQYFDSA-N
MW577.77 g/mol
LogP4.83
Rot. Bonds9

About methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate

methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate (PubChem CID 69412482) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate
PubChem CID69412482
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Namemethyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(C(c1ccc(C(=O)OC)cc1)c1c(C)n[nH]c1C)CC2
InChIInChI=1S/C33H47N5O4/c1-5-6-18-38-30(39)27(21-24-10-8-7-9-11-24)34-32(41)33(38)16-19-37(20-17-33)29(28-22(2)35-36-23(28)3)25-12-14-26(15-13-25)31(40)42-4/h12-15,24,27,29H,5-11,16-21H2,1-4H3,(H,34,41)(H,35,36)/t27-,29?/m0/s1
InChIKeyGCTODCCEZASHOV-BVOOQYFDSA-N
XLogP4.83
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate (CID 69412482) is methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(C(c1ccc(C(=O)OC)cc1)c1c(C)n[nH]c1C)CC2.
What is the InChIKey of methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate?
The InChIKey is GCTODCCEZASHOV-BVOOQYFDSA-N. The full InChI is InChI=1S/C33H47N5O4/c1-5-6-18-38-30(39)27(21-24-10-8-7-9-11-24)34-32(41)33(38)16-19-37(20-17-33)29(28-22(2)35-36-23(28)3)25-12-14-26(15-13-25)31(40)42-4/h12-15,24,27,29H,5-11,16-21H2,1-4H3,(H,34,41)(H,35,36)/t27-,29?/m0/s1.
What are the key properties of methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate?
methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate has a molecular weight of 577.77 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoate is sourced from PubChem (CID 69412482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).