9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one

C27H37N5O2 — CID 110199579

IUPAC9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(Cc2cccnc2)CCCC(C(=O)N2CCN(Cc3ccccc3)CC2)CCN1
InChIInChI=1S/C27H37N5O2/c33-26-11-15-30(22-24-8-4-12-28-20-24)14-5-9-25(10-13-29-26)27(34)32-18-16-31(17-19-32)21-23-6-2-1-3-7-23/h1-4,6-8,12,20,25H,5,9-11,13-19,21-22H2,(H,29,33)
InChIKeyHVLWXKRAXUKBTA-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.53
Rot. Bonds5

About 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one

9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one (PubChem CID 110199579) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
PubChem CID110199579
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(Cc2cccnc2)CCCC(C(=O)N2CCN(Cc3ccccc3)CC2)CCN1
InChIInChI=1S/C27H37N5O2/c33-26-11-15-30(22-24-8-4-12-28-20-24)14-5-9-25(10-13-29-26)27(34)32-18-16-31(17-19-32)21-23-6-2-1-3-7-23/h1-4,6-8,12,20,25H,5,9-11,13-19,21-22H2,(H,29,33)
InChIKeyHVLWXKRAXUKBTA-UHFFFAOYSA-N
XLogP2.53
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199622
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199537
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199516
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110200071
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199564
[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 72901707
piperazin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56874648
(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 126468803

Frequently Asked Questions

What is the IUPAC name of 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one (CID 110199579) is 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one is O=C1CCN(Cc2cccnc2)CCCC(C(=O)N2CCN(Cc3ccccc3)CC2)CCN1.
What is the InChIKey of 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
The InChIKey is HVLWXKRAXUKBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c33-26-11-15-30(22-24-8-4-12-28-20-24)14-5-9-25(10-13-29-26)27(34)32-18-16-31(17-19-32)21-23-6-2-1-3-7-23/h1-4,6-8,12,20,25H,5,9-11,13-19,21-22H2,(H,29,33).
What are the key properties of 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one?
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one has a molecular weight of 463.63 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).