4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione

C54H67N5O7S2 — CID 87528292

IUPAC4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione
SMILESO=C(CCCC1CCCCN1S(=O)(=O)c1cccc2ccccc12)C(CCC(=O)N1CCC(OCCN2CCCC2)(c2ccncc2)CC1)C1CCCCN1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C54H67N5O7S2/c60-50(23-13-19-45-18-5-7-36-58(45)67(62,63)51-24-11-16-42-14-1-3-20-46(42)51)48(49-22-6-8-37-59(49)68(64,65)52-25-12-17-43-15-2-4-21-47(43)52)26-27-53(61)57-38-30-54(31-39-57,44-28-32-55-33-29-44)66-41-40-56-34-9-10-35-56/h1-4,11-12,14-17,20-21,24-25,28-29,32-33,45,48-49H,5-10,13,18-19,22-23,26-27,30-31,34-41H2
InChIKeyMHCGOCMVMUXARM-UHFFFAOYSA-N
MW962.29 g/mol
LogP8.94
Rot. Bonds18

About 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione

4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione (PubChem CID 87528292) has the molecular formula C54H67N5O7S2 and a molecular weight of 962.29 g/mol. Its IUPAC name is 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione.

Molecular Properties

Compound Name4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione
PubChem CID87528292
Molecular FormulaC54H67N5O7S2
Molecular Weight962.29 g/mol
Exact Mass961.45
IUPAC Name4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione
SMILESO=C(CCCC1CCCCN1S(=O)(=O)c1cccc2ccccc12)C(CCC(=O)N1CCC(OCCN2CCCC2)(c2ccncc2)CC1)C1CCCCN1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C54H67N5O7S2/c60-50(23-13-19-45-18-5-7-36-58(45)67(62,63)51-24-11-16-42-14-1-3-20-46(42)51)48(49-22-6-8-37-59(49)68(64,65)52-25-12-17-43-15-2-4-21-47(43)52)26-27-53(61)57-38-30-54(31-39-57,44-28-32-55-33-29-44)66-41-40-56-34-9-10-35-56/h1-4,11-12,14-17,20-21,24-25,28-29,32-33,45,48-49H,5-10,13,18-19,22-23,26-27,30-31,34-41H2
InChIKeyMHCGOCMVMUXARM-UHFFFAOYSA-N
XLogP8.94
TPSA137.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.29
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione with MolForge

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Related Compounds

ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone
CID 143873746
1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
CID 68644187
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 24945731
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142700020
5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
CID 80668661
1-(1-isoquinolin-5-ylsulfonylpiperidin-2-yl)ethanamine;hydrochloride
CID 119965289
1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
CID 63844332
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
1-[2-[4-(dimethylamino)phenyl]azepan-1-yl]-2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]ethanone
CID 24944983
1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
CID 46204662
2-[2-(1-naphthalen-1-ylsulfonylpiperidin-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 19358303

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione?
The IUPAC name of 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione (CID 87528292) is 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione.
What is the SMILES notation for 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione?
The canonical SMILES for 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione is O=C(CCCC1CCCCN1S(=O)(=O)c1cccc2ccccc12)C(CCC(=O)N1CCC(OCCN2CCCC2)(c2ccncc2)CC1)C1CCCCN1S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione?
The InChIKey is MHCGOCMVMUXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N5O7S2/c60-50(23-13-19-45-18-5-7-36-58(45)67(62,63)51-24-11-16-42-14-1-3-20-46(42)51)48(49-22-6-8-37-59(49)68(64,65)52-25-12-17-43-15-2-4-21-47(43)52)26-27-53(61)57-38-30-54(31-39-57,44-28-32-55-33-29-44)66-41-40-56-34-9-10-35-56/h1-4,11-12,14-17,20-21,24-25,28-29,32-33,45,48-49H,5-10,13,18-19,22-23,26-27,30-31,34-41H2.
What are the key properties of 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione?
4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione has a molecular weight of 962.29 g/mol, XLogP of 8.94, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(1-naphthalen-1-ylsulfonylpiperidin-2-yl)-1-[4-pyridin-4-yl-4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]octane-1,5-dione is sourced from PubChem (CID 87528292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).