methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate

C28H34N2O2 — CID 68745908

IUPACmethyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(N(C)C2CCCC2)c(N(C)C)c1
InChIInChI=1S/C28H34N2O2/c1-29(2)26-18-20(13-16-27(31)32-4)17-25(28(26)30(3)24-11-7-8-12-24)23-15-14-21-9-5-6-10-22(21)19-23/h5-6,9-10,14-15,17-19,24H,7-8,11-13,16H2,1-4H3
InChIKeyOUBSNCFUIXTABB-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.06
Rot. Bonds7

About methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate

methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate (PubChem CID 68745908) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate
PubChem CID68745908
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Namemethyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(N(C)C2CCCC2)c(N(C)C)c1
InChIInChI=1S/C28H34N2O2/c1-29(2)26-18-20(13-16-27(31)32-4)17-25(28(26)30(3)24-11-7-8-12-24)23-15-14-21-9-5-6-10-22(21)19-23/h5-6,9-10,14-15,17-19,24H,7-8,11-13,16H2,1-4H3
InChIKeyOUBSNCFUIXTABB-UHFFFAOYSA-N
XLogP6.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate (CID 68745908) is methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate is COC(=O)CCc1cc(-c2ccc3ccccc3c2)c(N(C)C2CCCC2)c(N(C)C)c1.
What is the InChIKey of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate?
The InChIKey is OUBSNCFUIXTABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-29(2)26-18-20(13-16-27(31)32-4)17-25(28(26)30(3)24-11-7-8-12-24)23-15-14-21-9-5-6-10-22(21)19-23/h5-6,9-10,14-15,17-19,24H,7-8,11-13,16H2,1-4H3.
What are the key properties of methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate?
methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate has a molecular weight of 430.59 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[cyclopentyl(methyl)amino]-3-(dimethylamino)-5-naphthalen-2-ylphenyl]propanoate is sourced from PubChem (CID 68745908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).