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

C29H28N4O5 — CID 66765622

IUPAC4-[8-[(6-methoxy-1-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(-c3ccccc3)c2c1
InChIInChI=1S/C29H28N4O5/c1-37-23-11-12-24-25(30-33(26(24)17-23)22-5-3-2-4-6-22)18-31-15-13-29(14-16-31)19-32(28(36)38-29)21-9-7-20(8-10-21)27(34)35/h2-12,17H,13-16,18-19H2,1H3,(H,34,35)
InChIKeySENXCWVGCSJKKY-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.72
Rot. Bonds6

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

4-[8-[(6-methoxy-1-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765622) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-[8-[(6-methoxy-1-phenylindazol-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-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765622
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name4-[8-[(6-methoxy-1-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCOc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(-c3ccccc3)c2c1
InChIInChI=1S/C29H28N4O5/c1-37-23-11-12-24-25(30-33(26(24)17-23)22-5-3-2-4-6-22)18-31-15-13-29(14-16-31)19-32(28(36)38-29)21-9-7-20(8-10-21)27(34)35/h2-12,17H,13-16,18-19H2,1H3,(H,34,35)
InChIKeySENXCWVGCSJKKY-UHFFFAOYSA-N
XLogP4.72
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.72
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-phenylindazol-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-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765622) is 4-[8-[(6-methoxy-1-phenylindazol-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-phenylindazol-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-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nn(-c3ccccc3)c2c1.
What is the InChIKey of 4-[8-[(6-methoxy-1-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is SENXCWVGCSJKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-37-23-11-12-24-25(30-33(26(24)17-23)22-5-3-2-4-6-22)18-31-15-13-29(14-16-31)19-32(28(36)38-29)21-9-7-20(8-10-21)27(34)35/h2-12,17H,13-16,18-19H2,1H3,(H,34,35).
What are the key properties of 4-[8-[(6-methoxy-1-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(6-methoxy-1-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 512.57 g/mol, XLogP of 4.72, 6 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-phenylindazol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).