2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid

C32H41N3O4S — CID 68781056

IUPAC2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid
SMILESCN(C)c1ccc(C2CCCCCN2C(=O)COC(c2cccc3ccccc23)C2CCCCN2S(=O)O)cc1
InChIInChI=1S/C32H41N3O4S/c1-33(2)26-19-17-25(18-20-26)29-15-4-3-8-21-34(29)31(36)23-39-32(30-16-7-9-22-35(30)40(37)38)28-14-10-12-24-11-5-6-13-27(24)28/h5-6,10-14,17-20,29-30,32H,3-4,7-9,15-16,21-23H2,1-2H3,(H,37,38)
InChIKeyNWIIIXJFQXFJDM-UHFFFAOYSA-N
MW563.76 g/mol
LogP6.10
Rot. Bonds8

About 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid

2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid (PubChem CID 68781056) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid.

Molecular Properties

Compound Name2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid
PubChem CID68781056
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid
SMILESCN(C)c1ccc(C2CCCCCN2C(=O)COC(c2cccc3ccccc23)C2CCCCN2S(=O)O)cc1
InChIInChI=1S/C32H41N3O4S/c1-33(2)26-19-17-25(18-20-26)29-15-4-3-8-21-34(29)31(36)23-39-32(30-16-7-9-22-35(30)40(37)38)28-14-10-12-24-11-5-6-13-27(24)28/h5-6,10-14,17-20,29-30,32H,3-4,7-9,15-16,21-23H2,1-2H3,(H,37,38)
InChIKeyNWIIIXJFQXFJDM-UHFFFAOYSA-N
XLogP6.10
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone
CID 24944983
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95042438
[cyclohexyl(naphthalen-1-yl)methyl] acetate
CID 150589052
1-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 97237633
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 42953210
N-methyl-N-[4-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethoxy]phenyl]thiophene-2-sulfonamide
CID 55764371
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 41083446
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
2-(3-chlorophenoxy)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 35604202
2-methoxy-1-[(2R)-2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethanone
CID 124514038
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid?
The IUPAC name of 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid (CID 68781056) is 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid.
What is the SMILES notation for 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid?
The canonical SMILES for 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid is CN(C)c1ccc(C2CCCCCN2C(=O)COC(c2cccc3ccccc23)C2CCCCN2S(=O)O)cc1.
What is the InChIKey of 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid?
The InChIKey is NWIIIXJFQXFJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-33(2)26-19-17-25(18-20-26)29-15-4-3-8-21-34(29)31(36)23-39-32(30-16-7-9-22-35(30)40(37)38)28-14-10-12-24-11-5-6-13-27(24)28/h5-6,10-14,17-20,29-30,32H,3-4,7-9,15-16,21-23H2,1-2H3,(H,37,38).
What are the key properties of 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid?
2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid has a molecular weight of 563.76 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-oxoethoxy]-naphthalen-1-ylmethyl]piperidine-1-sulfinic acid is sourced from PubChem (CID 68781056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).