tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid

C28H27N3O6 — CID 67358217

IUPACtert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCCO5)c3ccccc32)cn1
InChIInChI=1S/C28H27N3O6/c1-27(2,3)31(26(33)34)24-9-8-17(14-29-24)15-30-20-7-5-4-6-18(20)28(25(30)32)16-37-21-13-23-22(12-19(21)28)35-10-11-36-23/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,33,34)
InChIKeyNIAOCGQSQGQHOB-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid

tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid (PubChem CID 67358217) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid
PubChem CID67358217
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Nametert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCCO5)c3ccccc32)cn1
InChIInChI=1S/C28H27N3O6/c1-27(2,3)31(26(33)34)24-9-8-17(14-29-24)15-30-20-7-5-4-6-18(20)28(25(30)32)16-37-21-13-23-22(12-19(21)28)35-10-11-36-23/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,33,34)
InChIKeyNIAOCGQSQGQHOB-UHFFFAOYSA-N
XLogP4.36
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid with MolForge

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Related Compounds

1'-[(6-methyl-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
CID 66642329
(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352095
1'-[(3,5-dimethoxyphenyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352709
1'-[(6-oxo-1H-pyridin-3-yl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352459
methyl 5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]furan-2-carboxylate
CID 59352736
(8S)-1'-[(3-methyl-2-pyridinyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 58224165
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile
CID 59352084
1'-[[3-(trifluoromethoxy)phenyl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352440
1'-[(1-methyl-6-oxo-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263496
1'-[(2-fluoro-6-methylphenyl)methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 71036140
1'-(2,1,3-benzoxadiazol-5-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263445

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid?
The IUPAC name of tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid (CID 67358217) is tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(CN2C(=O)C3(COc4cc5c(cc43)OCCO5)c3ccccc32)cn1.
What is the InChIKey of tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid?
The InChIKey is NIAOCGQSQGQHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-27(2,3)31(26(33)34)24-9-8-17(14-29-24)15-30-20-7-5-4-6-18(20)28(25(30)32)16-37-21-13-23-22(12-19(21)28)35-10-11-36-23/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid?
tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid has a molecular weight of 501.54 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[(2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl)methyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 67358217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).