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

C27H32N2O5 — CID 56848028

IUPAC4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c1OCCC2(C)C
InChIInChI=1S/C27H32N2O5/c1-18-14-19(15-22-23(18)33-13-10-26(22,2)3)16-28-11-8-27(9-12-28)17-29(25(32)34-27)21-6-4-20(5-7-21)24(30)31/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,30,31)
InChIKeyGPPPCEDIJCYKEC-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.74
Rot. Bonds4

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

4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848028) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848028
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c1OCCC2(C)C
InChIInChI=1S/C27H32N2O5/c1-18-14-19(15-22-23(18)33-13-10-26(22,2)3)16-28-11-8-27(9-12-28)17-29(25(32)34-27)21-6-4-20(5-7-21)24(30)31/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,30,31)
InChIKeyGPPPCEDIJCYKEC-UHFFFAOYSA-N
XLogP4.74
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-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-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848028) is 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is Cc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2c1OCCC2(C)C.
What is the InChIKey of 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is GPPPCEDIJCYKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-18-14-19(15-22-23(18)33-13-10-26(22,2)3)16-28-11-8-27(9-12-28)17-29(25(32)34-27)21-6-4-20(5-7-21)24(30)31/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,30,31).
What are the key properties of 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-8-[(4,4,8-trimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).