[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone

C25H33N3O2 — CID 158980740

IUPAC[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)C2(N3CCN(Cc4ccccc4)CC3)CCOC(C)(C)C2)n1
InChIInChI=1S/C25H33N3O2/c1-20-8-7-11-22(26-20)23(29)25(12-17-30-24(2,3)19-25)28-15-13-27(14-16-28)18-21-9-5-4-6-10-21/h4-11H,12-19H2,1-3H3
InChIKeyJOYVDIOEAKYGAB-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.72
Rot. Bonds5

About [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone

[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 158980740) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID158980740
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)C2(N3CCN(Cc4ccccc4)CC3)CCOC(C)(C)C2)n1
InChIInChI=1S/C25H33N3O2/c1-20-8-7-11-22(26-20)23(29)25(12-17-30-24(2,3)19-25)28-15-13-27(14-16-28)18-21-9-5-4-6-10-21/h4-11H,12-19H2,1-3H3
InChIKeyJOYVDIOEAKYGAB-UHFFFAOYSA-N
XLogP3.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone with MolForge

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Related Compounds

[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
CID 139368797
[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
CID 138560415
N-(1-benzylpiperidin-4-yl)-6-methylpyridine-2-carboxamide
CID 31926879
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
CID 145402944
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
1-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 22314798
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-cyano-2-pyridinyl)propanamide
CID 126538882
4-benzyl-N-(6-methyl-2-pyridinyl)piperazine-1-sulfonamide
CID 11949980
2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
CID 126539205
9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916082
(6-methyl-2-pyridinyl)-[4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97372223

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone (CID 158980740) is [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)C2(N3CCN(Cc4ccccc4)CC3)CCOC(C)(C)C2)n1.
What is the InChIKey of [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is JOYVDIOEAKYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-20-8-7-11-22(26-20)23(29)25(12-17-30-24(2,3)19-25)28-15-13-27(14-16-28)18-21-9-5-4-6-10-21/h4-11H,12-19H2,1-3H3.
What are the key properties of [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone?
[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 407.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 158980740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).