4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide

C28H31N5O4 — CID 154630099

IUPAC4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4c(C)cc(C(N)=O)cc4C)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C28H31N5O4/c1-17-12-19(25(29)34)13-18(2)24(17)26(35)32-9-6-28(7-10-32)8-11-33(27(28)36)21-4-5-22(23(14-21)37-3)20-15-30-31-16-20/h4-5,12-16H,6-11H2,1-3H3,(H2,29,34)(H,30,31)
InChIKeyGMAGKFPEIDVWBC-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.46
Rot. Bonds5

About 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide

4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide (PubChem CID 154630099) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide
PubChem CID154630099
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4c(C)cc(C(N)=O)cc4C)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C28H31N5O4/c1-17-12-19(25(29)34)13-18(2)24(17)26(35)32-9-6-28(7-10-32)8-11-33(27(28)36)21-4-5-22(23(14-21)37-3)20-15-30-31-16-20/h4-5,12-16H,6-11H2,1-3H3,(H2,29,34)(H,30,31)
InChIKeyGMAGKFPEIDVWBC-UHFFFAOYSA-N
XLogP3.46
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide?
The IUPAC name of 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide (CID 154630099) is 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide is COc1cc(N2CCC3(CCN(C(=O)c4c(C)cc(C(N)=O)cc4C)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide?
The InChIKey is GMAGKFPEIDVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-17-12-19(25(29)34)13-18(2)24(17)26(35)32-9-6-28(7-10-32)8-11-33(27(28)36)21-4-5-22(23(14-21)37-3)20-15-30-31-16-20/h4-5,12-16H,6-11H2,1-3H3,(H2,29,34)(H,30,31).
What are the key properties of 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide?
4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide has a molecular weight of 501.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 154630099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).