3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

C31H33NO6 — CID 171649058

IUPAC3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCc1cc2c(cc1C(CC(=O)O)c1ccc3ccc(OCC(=O)N[C@H]4C[C@@H]5CC[C@H]4C5)cc3c1)OCCO2
InChIInChI=1S/C31H33NO6/c1-18-10-28-29(37-9-8-36-28)15-25(18)26(16-31(34)35)21-5-4-20-6-7-24(14-23(20)13-21)38-17-30(33)32-27-12-19-2-3-22(27)11-19/h4-7,10,13-15,19,22,26-27H,2-3,8-9,11-12,16-17H2,1H3,(H,32,33)(H,34,35)/t19-,22+,26?,27+/m1/s1
InChIKeyYWSRGBMUMUHLDV-CORPJMIXSA-N
MW515.61 g/mol
LogP5.21
Rot. Bonds8

About 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 171649058) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID171649058
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESCc1cc2c(cc1C(CC(=O)O)c1ccc3ccc(OCC(=O)N[C@H]4C[C@@H]5CC[C@H]4C5)cc3c1)OCCO2
InChIInChI=1S/C31H33NO6/c1-18-10-28-29(37-9-8-36-28)15-25(18)26(16-31(34)35)21-5-4-20-6-7-24(14-23(20)13-21)38-17-30(33)32-27-12-19-2-3-22(27)11-19/h4-7,10,13-15,19,22,26-27H,2-3,8-9,11-12,16-17H2,1H3,(H,32,33)(H,34,35)/t19-,22+,26?,27+/m1/s1
InChIKeyYWSRGBMUMUHLDV-CORPJMIXSA-N
XLogP5.21
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 171649058) is 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is Cc1cc2c(cc1C(CC(=O)O)c1ccc3ccc(OCC(=O)N[C@H]4C[C@@H]5CC[C@H]4C5)cc3c1)OCCO2.
What is the InChIKey of 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is YWSRGBMUMUHLDV-CORPJMIXSA-N. The full InChI is InChI=1S/C31H33NO6/c1-18-10-28-29(37-9-8-36-28)15-25(18)26(16-31(34)35)21-5-4-20-6-7-24(14-23(20)13-21)38-17-30(33)32-27-12-19-2-3-22(27)11-19/h4-7,10,13-15,19,22,26-27H,2-3,8-9,11-12,16-17H2,1H3,(H,32,33)(H,34,35)/t19-,22+,26?,27+/m1/s1.
What are the key properties of 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 515.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 171649058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).