5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one

C29H38N4O3 — CID 110200071

IUPAC5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(CN2CCN(C(=O)C3CCCN(C(=O)c4ccccc4)CCC(=O)NCC3)CC2)cc1
InChIInChI=1S/C29H38N4O3/c1-23-9-11-24(12-10-23)22-31-18-20-33(21-19-31)29(36)26-8-5-16-32(17-14-27(34)30-15-13-26)28(35)25-6-3-2-4-7-25/h2-4,6-7,9-12,26H,5,8,13-22H2,1H3,(H,30,34)
InChIKeyFEPSPPOXHLNFKV-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.09
Rot. Bonds4

About 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one

5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110200071) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110200071
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(CN2CCN(C(=O)C3CCCN(C(=O)c4ccccc4)CCC(=O)NCC3)CC2)cc1
InChIInChI=1S/C29H38N4O3/c1-23-9-11-24(12-10-23)22-31-18-20-33(21-19-31)29(36)26-8-5-16-32(17-14-27(34)30-15-13-26)28(35)25-6-3-2-4-7-25/h2-4,6-7,9-12,26H,5,8,13-22H2,1H3,(H,30,34)
InChIKeyFEPSPPOXHLNFKV-UHFFFAOYSA-N
XLogP3.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzoyl-9-(4-prop-2-enylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110200060
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199516
(4-benzylpiperazin-1-yl)-[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 25297530
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199537
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 42958268
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791589

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one (CID 110200071) is 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one is Cc1ccc(CN2CCN(C(=O)C3CCCN(C(=O)c4ccccc4)CCC(=O)NCC3)CC2)cc1.
What is the InChIKey of 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is FEPSPPOXHLNFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-23-9-11-24(12-10-23)22-31-18-20-33(21-19-31)29(36)26-8-5-16-32(17-14-27(34)30-15-13-26)28(35)25-6-3-2-4-7-25/h2-4,6-7,9-12,26H,5,8,13-22H2,1H3,(H,30,34).
What are the key properties of 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 490.65 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-9-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).