5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

C25H37N3O4 — CID 110201685

IUPAC5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)cc1
InChIInChI=1S/C25H37N3O4/c1-32-22-9-6-20(7-10-22)8-11-24(30)27-17-12-21(13-18-27)25(31)28-16-5-3-2-4-15-26-23(29)14-19-28/h6-7,9-10,21H,2-5,8,11-19H2,1H3,(H,26,29)
InChIKeyRNQZBNCKPDZFGR-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.78
Rot. Bonds5

About 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201685) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201685
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)cc1
InChIInChI=1S/C25H37N3O4/c1-32-22-9-6-20(7-10-22)8-11-24(30)27-17-12-21(13-18-27)25(31)28-16-5-3-2-4-15-26-23(29)14-19-28/h6-7,9-10,21H,2-5,8,11-19H2,1H3,(H,26,29)
InChIKeyRNQZBNCKPDZFGR-UHFFFAOYSA-N
XLogP2.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201704
1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
CID 72899093
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119754727
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 52511912
3-(4-methoxyphenyl)-1-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120626309
1-[3-(4-methoxyphenyl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 110350832
1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762598
[4-[3-[9,13-diacetyl-8-(4-methoxyphenyl)-6-oxo-1,5,9,13-tetrazacycloheptadec-1-yl]-3-oxopropyl]phenyl] acetate
CID 595112

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201685) is 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is COc1ccc(CCC(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)cc1.
What is the InChIKey of 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is RNQZBNCKPDZFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-32-22-9-6-20(7-10-22)8-11-24(30)27-17-12-21(13-18-27)25(31)28-16-5-3-2-4-15-26-23(29)14-19-28/h6-7,9-10,21H,2-5,8,11-19H2,1H3,(H,26,29).
What are the key properties of 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 443.59 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).