1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone

C30H29NO3 — CID 45241536

IUPAC1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)cc1
InChIInChI=1S/C30H29NO3/c1-30(2,34)17-16-20-8-10-23(11-9-20)29(33)31-18-4-6-24(19-31)28(32)26-15-14-22-13-12-21-5-3-7-25(26)27(21)22/h3,5,7-11,14-15,24,34H,4,6,12-13,18-19H2,1-2H3
InChIKeyGCSHNECTYFKPQF-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.80
Rot. Bonds3

About 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone

1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone (PubChem CID 45241536) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
PubChem CID45241536
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)cc1
InChIInChI=1S/C30H29NO3/c1-30(2,34)17-16-20-8-10-23(11-9-20)29(33)31-18-4-6-24(19-31)28(32)26-15-14-22-13-12-21-5-3-7-25(26)27(21)22/h3,5,7-11,14-15,24,34H,4,6,12-13,18-19H2,1-2H3
InChIKeyGCSHNECTYFKPQF-UHFFFAOYSA-N
XLogP4.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45203079
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 42392822
[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 42453776
(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-ethylpiperidine-1-carboxamide
CID 25302096
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 42507853
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]methanone
CID 25274443
3-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
CID 25449184
4-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 25448612
4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 45172907
ethyl 2-[[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino]acetate
CID 45212076
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone
CID 95551915

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone?
The IUPAC name of 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone (CID 45241536) is 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone.
What is the SMILES notation for 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone?
The canonical SMILES for 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)cc1.
What is the InChIKey of 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone?
The InChIKey is GCSHNECTYFKPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-30(2,34)17-16-20-8-10-23(11-9-20)29(33)31-18-4-6-24(19-31)28(32)26-15-14-22-13-12-21-5-3-7-25(26)27(21)22/h3,5,7-11,14-15,24,34H,4,6,12-13,18-19H2,1-2H3.
What are the key properties of 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone?
1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45241536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).