1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide

C29H45N5O3 — CID 110200079

IUPAC1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCN2CCC(N3CCCCC3)CC2)CCN1
InChIInChI=1S/C29H45N5O3/c35-27-14-22-34(29(37)25-8-3-1-4-9-25)19-7-10-24(11-15-30-27)28(36)31-16-23-32-20-12-26(13-21-32)33-17-5-2-6-18-33/h1,3-4,8-9,24,26H,2,5-7,10-23H2,(H,30,35)(H,31,36)
InChIKeyIUXIGUDSQUWPHA-UHFFFAOYSA-N
MW511.71 g/mol
LogP2.50
Rot. Bonds6

About 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide

1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110200079) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
PubChem CID110200079
Molecular FormulaC29H45N5O3
Molecular Weight511.71 g/mol
Exact Mass511.35
IUPAC Name1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCN2CCC(N3CCCCC3)CC2)CCN1
InChIInChI=1S/C29H45N5O3/c35-27-14-22-34(29(37)25-8-3-1-4-9-25)19-7-10-24(11-15-30-27)28(36)31-16-23-32-20-12-26(13-21-32)33-17-5-2-6-18-33/h1,3-4,8-9,24,26H,2,5-7,10-23H2,(H,30,35)(H,31,36)
InChIKeyIUXIGUDSQUWPHA-UHFFFAOYSA-N
XLogP2.50
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzoyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200078
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
1-benzoyl-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200029
1-benzoyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200066
1-benzoyl-N-(2-piperazin-1-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 119447778
5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110200060
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
1-(2-methoxyacetyl)-4-oxo-N-(2-phenylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199999
1-benzoyl-N-[2-(4-ethylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 154800157
4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
1-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199822

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide (CID 110200079) is 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(C(=O)c2ccccc2)CCCC(C(=O)NCCN2CCC(N3CCCCC3)CC2)CCN1.
What is the InChIKey of 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is IUXIGUDSQUWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c35-27-14-22-34(29(37)25-8-3-1-4-9-25)19-7-10-24(11-15-30-27)28(36)31-16-23-32-20-12-26(13-21-32)33-17-5-2-6-18-33/h1,3-4,8-9,24,26H,2,5-7,10-23H2,(H,30,35)(H,31,36).
What are the key properties of 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide?
1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 511.71 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-oxo-N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110200079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).