4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C26H30N4O5 — CID 66765604

IUPAC4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCn1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21
InChIInChI=1S/C26H30N4O5/c1-3-12-30-23-15-20(34-2)8-9-21(23)22(27-30)16-28-13-10-26(11-14-28)17-29(25(33)35-26)19-6-4-18(5-7-19)24(31)32/h4-9,15H,3,10-14,16-17H2,1-2H3,(H,31,32)
InChIKeyHXDSVSLGJAXARN-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.14
Rot. Bonds7

About 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765604) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765604
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCn1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21
InChIInChI=1S/C26H30N4O5/c1-3-12-30-23-15-20(34-2)8-9-21(23)22(27-30)16-28-13-10-26(11-14-28)17-29(25(33)35-26)19-6-4-18(5-7-19)24(31)32/h4-9,15H,3,10-14,16-17H2,1-2H3,(H,31,32)
InChIKeyHXDSVSLGJAXARN-UHFFFAOYSA-N
XLogP4.14
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765604) is 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCCn1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21.
What is the InChIKey of 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is HXDSVSLGJAXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-3-12-30-23-15-20(34-2)8-9-21(23)22(27-30)16-28-13-10-26(11-14-28)17-29(25(33)35-26)19-6-4-18(5-7-19)24(31)32/h4-9,15H,3,10-14,16-17H2,1-2H3,(H,31,32).
What are the key properties of 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 478.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(6-methoxy-1-propylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).