[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone

C25H36N4O4S — CID 55474104

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H36N4O4S/c1-26-17-21(34(32,33)29-4-2-3-5-29)13-22(26)23(30)27-6-8-28(9-7-27)24(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h13,17-20H,2-12,14-16H2,1H3
InChIKeyZSPQHMGWKTXXQI-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.31
Rot. Bonds4

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone (PubChem CID 55474104) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
PubChem CID55474104
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H36N4O4S/c1-26-17-21(34(32,33)29-4-2-3-5-29)13-22(26)23(30)27-6-8-28(9-7-27)24(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h13,17-20H,2-12,14-16H2,1H3
InChIKeyZSPQHMGWKTXXQI-UHFFFAOYSA-N
XLogP2.31
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone;hydrochloride
CID 119543393
ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 22518965
N,N-diethyl-2-[4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazin-1-yl]acetamide
CID 55452089
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55822066
1-adamantyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26063053
(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 167829344
N-[1-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 55634692
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739
5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
CID 60708680
5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367224
[2-(4-fluorophenyl)morpholin-4-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55635007
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 39445111

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone (CID 55474104) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
The InChIKey is ZSPQHMGWKTXXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-26-17-21(34(32,33)29-4-2-3-5-29)13-22(26)23(30)27-6-8-28(9-7-27)24(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h13,17-20H,2-12,14-16H2,1H3.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone has a molecular weight of 488.65 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone is sourced from PubChem (CID 55474104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).