6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C30H35NO5 — CID 118173981

IUPAC6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1OC1C(C(=O)O)C21
InChIInChI=1S/C30H35NO5/c1-17-9-12-23(24-25-26(29(33)34)28(25)36-27(17)24)18(2)35-16-22(32)15-31-30(3,4)14-19-10-11-20-7-5-6-8-21(20)13-19/h5-13,18,22,25-26,28,31-32H,14-16H2,1-4H3,(H,33,34)/t18?,22-,25?,26?,28?/m1/s1
InChIKeyQRDZUSAQYVDCFV-QWNSMCCGSA-N
MW489.61 g/mol
LogP4.76
Rot. Bonds10

About 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 118173981) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID118173981
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1OC1C(C(=O)O)C21
InChIInChI=1S/C30H35NO5/c1-17-9-12-23(24-25-26(29(33)34)28(25)36-27(17)24)18(2)35-16-22(32)15-31-30(3,4)14-19-10-11-20-7-5-6-8-21(20)13-19/h5-13,18,22,25-26,28,31-32H,14-16H2,1-4H3,(H,33,34)/t18?,22-,25?,26?,28?/m1/s1
InChIKeyQRDZUSAQYVDCFV-QWNSMCCGSA-N
XLogP4.76
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 118173981) is 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1ccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1OC1C(C(=O)O)C21.
What is the InChIKey of 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is QRDZUSAQYVDCFV-QWNSMCCGSA-N. The full InChI is InChI=1S/C30H35NO5/c1-17-9-12-23(24-25-26(29(33)34)28(25)36-27(17)24)18(2)35-16-22(32)15-31-30(3,4)14-19-10-11-20-7-5-6-8-21(20)13-19/h5-13,18,22,25-26,28,31-32H,14-16H2,1-4H3,(H,33,34)/t18?,22-,25?,26?,28?/m1/s1.
What are the key properties of 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 489.61 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 118173981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).