3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one

C21H28N4O2 — CID 56709076

IUPAC3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
SMILESCOc1ccc(-n2cccn2)c(CN2CCC3(CCNC(=O)CC3)CC2)c1
InChIInChI=1S/C21H28N4O2/c1-27-18-3-4-19(25-12-2-10-23-25)17(15-18)16-24-13-8-21(9-14-24)6-5-20(26)22-11-7-21/h2-4,10,12,15H,5-9,11,13-14,16H2,1H3,(H,22,26)
InChIKeyZJOLZYJWZUOHJH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.76
Rot. Bonds4

About 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one

3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one (PubChem CID 56709076) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
PubChem CID56709076
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
SMILESCOc1ccc(-n2cccn2)c(CN2CCC3(CCNC(=O)CC3)CC2)c1
InChIInChI=1S/C21H28N4O2/c1-27-18-3-4-19(25-12-2-10-23-25)17(15-18)16-24-13-8-21(9-14-24)6-5-20(26)22-11-7-21/h2-4,10,12,15H,5-9,11,13-14,16H2,1H3,(H,22,26)
InChIKeyZJOLZYJWZUOHJH-UHFFFAOYSA-N
XLogP2.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
The IUPAC name of 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one (CID 56709076) is 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one is COc1ccc(-n2cccn2)c(CN2CCC3(CCNC(=O)CC3)CC2)c1.
What is the InChIKey of 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
The InChIKey is ZJOLZYJWZUOHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-18-3-4-19(25-12-2-10-23-25)17(15-18)16-24-13-8-21(9-14-24)6-5-20(26)22-11-7-21/h2-4,10,12,15H,5-9,11,13-14,16H2,1H3,(H,22,26).
What are the key properties of 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one?
3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one has a molecular weight of 368.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 56709076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).