methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate

C27H28N4O5 — CID 142584987

IUPACmethyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(c2ccc(-c4cn[nH]c4)c(OC)c2)C3=O)cc1
InChIInChI=1S/C27H28N4O5/c1-35-23-15-21(7-8-22(23)20-16-28-29-17-20)31-14-11-27(26(31)34)9-12-30(13-10-27)24(32)18-3-5-19(6-4-18)25(33)36-2/h3-8,15-17H,9-14H2,1-2H3,(H,28,29)
InChIKeyUBYBEDAXRUOARM-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate

methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate (PubChem CID 142584987) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate
PubChem CID142584987
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Namemethyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(c2ccc(-c4cn[nH]c4)c(OC)c2)C3=O)cc1
InChIInChI=1S/C27H28N4O5/c1-35-23-15-21(7-8-22(23)20-16-28-29-17-20)31-14-11-27(26(31)34)9-12-30(13-10-27)24(32)18-3-5-19(6-4-18)25(33)36-2/h3-8,15-17H,9-14H2,1-2H3,(H,28,29)
InChIKeyUBYBEDAXRUOARM-UHFFFAOYSA-N
XLogP3.53
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate?
The IUPAC name of methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate (CID 142584987) is methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(c2ccc(-c4cn[nH]c4)c(OC)c2)C3=O)cc1.
What is the InChIKey of methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate?
The InChIKey is UBYBEDAXRUOARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-35-23-15-21(7-8-22(23)20-16-28-29-17-20)31-14-11-27(26(31)34)9-12-30(13-10-27)24(32)18-3-5-19(6-4-18)25(33)36-2/h3-8,15-17H,9-14H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate?
methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate has a molecular weight of 488.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]benzoate is sourced from PubChem (CID 142584987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).