5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

C21H32N4O3 — CID 110201705

IUPAC5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCn1cccc1C(=O)N1CCC(C(=O)N2CCCCCCNC(=O)CC2)CC1
InChIInChI=1S/C21H32N4O3/c1-23-12-6-7-18(23)21(28)25-14-8-17(9-15-25)20(27)24-13-5-3-2-4-11-22-19(26)10-16-24/h6-7,12,17H,2-5,8-11,13-16H2,1H3,(H,22,26)
InChIKeyNYEPOHAGAGCOPI-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.79
Rot. Bonds2

About 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201705) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201705
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCn1cccc1C(=O)N1CCC(C(=O)N2CCCCCCNC(=O)CC2)CC1
InChIInChI=1S/C21H32N4O3/c1-23-12-6-7-18(23)21(28)25-14-8-17(9-15-25)20(27)24-13-5-3-2-4-11-22-19(26)10-16-24/h6-7,12,17H,2-5,8-11,13-16H2,1H3,(H,22,26)
InChIKeyNYEPOHAGAGCOPI-UHFFFAOYSA-N
XLogP1.79
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(2-ethylpyrazole-3-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201708
N-benzyl-4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carboxamide
CID 110201725
5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201704
5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201685
[4-(difluoromethylidene)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 126829415
[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703746
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 63250656
1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 62045564
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 65416595
azepan-1-yl-(1-piperidin-4-ylpyrrol-2-yl)methanone
CID 62716935

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201705) is 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCCCNC(=O)CC2)CC1.
What is the InChIKey of 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is NYEPOHAGAGCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-23-12-6-7-18(23)21(28)25-14-8-17(9-15-25)20(27)24-13-5-3-2-4-11-22-19(26)10-16-24/h6-7,12,17H,2-5,8-11,13-16H2,1H3,(H,22,26).
What are the key properties of 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 388.51 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-methylpyrrole-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).