7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C28H32N2O5 — CID 170250197

IUPAC7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCN(C)c1ccc2cccc(Oc3ccc4c(c3)CC(NC(=O)OC(C)(C)C)(C(=O)O)CC4)c2c1
InChIInChI=1S/C28H32N2O5/c1-27(2,3)35-26(33)29-28(25(31)32)14-13-18-10-12-22(15-20(18)17-28)34-24-8-6-7-19-9-11-21(30(4)5)16-23(19)24/h6-12,15-16H,13-14,17H2,1-5H3,(H,29,33)(H,31,32)
InChIKeyBJPXDJKYVQBOKL-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.53
Rot. Bonds5

About 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 170250197) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID170250197
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCN(C)c1ccc2cccc(Oc3ccc4c(c3)CC(NC(=O)OC(C)(C)C)(C(=O)O)CC4)c2c1
InChIInChI=1S/C28H32N2O5/c1-27(2,3)35-26(33)29-28(25(31)32)14-13-18-10-12-22(15-20(18)17-28)34-24-8-6-7-19-9-11-21(30(4)5)16-23(19)24/h6-12,15-16H,13-14,17H2,1-5H3,(H,29,33)(H,31,32)
InChIKeyBJPXDJKYVQBOKL-UHFFFAOYSA-N
XLogP5.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 170250197) is 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CN(C)c1ccc2cccc(Oc3ccc4c(c3)CC(NC(=O)OC(C)(C)C)(C(=O)O)CC4)c2c1.
What is the InChIKey of 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is BJPXDJKYVQBOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-27(2,3)35-26(33)29-28(25(31)32)14-13-18-10-12-22(15-20(18)17-28)34-24-8-6-7-19-9-11-21(30(4)5)16-23(19)24/h6-12,15-16H,13-14,17H2,1-5H3,(H,29,33)(H,31,32).
What are the key properties of 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(dimethylamino)naphthalen-1-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 170250197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).