4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C32H34N4O5 — CID 56848029

IUPAC4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)n1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C32H34N4O5/c1-22(2)36-29-13-12-26(40-20-23-6-4-3-5-7-23)18-27(29)28(33-36)19-34-16-14-32(15-17-34)21-35(31(39)41-32)25-10-8-24(9-11-25)30(37)38/h3-13,18,22H,14-17,19-21H2,1-2H3,(H,37,38)
InChIKeyARPDSIZWXRYMMA-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.89
Rot. Bonds8

About 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848029) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848029
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCC(C)n1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C32H34N4O5/c1-22(2)36-29-13-12-26(40-20-23-6-4-3-5-7-23)18-27(29)28(33-36)19-34-16-14-32(15-17-34)21-35(31(39)41-32)25-10-8-24(9-11-25)30(37)38/h3-13,18,22H,14-17,19-21H2,1-2H3,(H,37,38)
InChIKeyARPDSIZWXRYMMA-UHFFFAOYSA-N
XLogP5.89
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848029) is 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)n1nc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is ARPDSIZWXRYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-22(2)36-29-13-12-26(40-20-23-6-4-3-5-7-23)18-27(29)28(33-36)19-34-16-14-32(15-17-34)21-35(31(39)41-32)25-10-8-24(9-11-25)30(37)38/h3-13,18,22H,14-17,19-21H2,1-2H3,(H,37,38).
What are the key properties of 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 554.65 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-8-[(5-phenylmethoxy-1-propan-2-ylindazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).