(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid

C22H26N2O7 — CID 66623994

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc2cc(C(CCC(=O)N3CCC(CO[N+](=O)[O-])CC3)C(=O)O)ccc2c1
InChIInChI=1S/C22H26N2O7/c1-30-19-5-4-16-12-18(3-2-17(16)13-19)20(22(26)27)6-7-21(25)23-10-8-15(9-11-23)14-31-24(28)29/h2-5,12-13,15,20H,6-11,14H2,1H3,(H,26,27)
InChIKeyWCIXOZOPKRCEQW-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.24
Rot. Bonds9

About (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid

(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 66623994) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid
PubChem CID66623994
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid
SMILESCOc1ccc2cc(C(CCC(=O)N3CCC(CO[N+](=O)[O-])CC3)C(=O)O)ccc2c1
InChIInChI=1S/C22H26N2O7/c1-30-19-5-4-16-12-18(3-2-17(16)13-19)20(22(26)27)6-7-21(25)23-10-8-15(9-11-23)14-31-24(28)29/h2-5,12-13,15,20H,6-11,14H2,1H3,(H,26,27)
InChIKeyWCIXOZOPKRCEQW-UHFFFAOYSA-N
XLogP3.24
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
CID 66624329
(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid
CID 66624187
(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
CID 87270600
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 66624586
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 119410402
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 119645365
2-(cyclopropylmethylamino)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 61001340
4-amino-1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63978619
1-(4-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119373948
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
CID 69251620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid (CID 66623994) is (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid is COc1ccc2cc(C(CCC(=O)N3CCC(CO[N+](=O)[O-])CC3)C(=O)O)ccc2c1.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is WCIXOZOPKRCEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-30-19-5-4-16-12-18(3-2-17(16)13-19)20(22(26)27)6-7-21(25)23-10-8-15(9-11-23)14-31-24(28)29/h2-5,12-13,15,20H,6-11,14H2,1H3,(H,26,27).
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid?
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 430.46 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 66623994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).