[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone

C26H23NO4 — CID 42453776

IUPAC[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESO=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C26H23NO4/c28-25(21-10-8-17-7-6-16-3-1-5-20(21)24(16)17)19-4-2-12-27(14-19)26(29)18-9-11-22-23(13-18)31-15-30-22/h1,3,5,8-11,13,19H,2,4,6-7,12,14-15H2/t19-/m0/s1
InChIKeyBADMSWMAVIDUNJ-IBGZPJMESA-N
MW413.47 g/mol
LogP4.40
Rot. Bonds3

About [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone

[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone (PubChem CID 42453776) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
PubChem CID42453776
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESO=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C26H23NO4/c28-25(21-10-8-17-7-6-16-3-1-5-20(21)24(16)17)19-4-2-12-27(14-19)26(29)18-9-11-22-23(13-18)31-15-30-22/h1,3,5,8-11,13,19H,2,4,6-7,12,14-15H2/t19-/m0/s1
InChIKeyBADMSWMAVIDUNJ-IBGZPJMESA-N
XLogP4.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 42392822
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-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
CID 45241536
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]methanone
CID 25274443
(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-ethylpiperidine-1-carboxamide
CID 25302096
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
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574
3-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
CID 25449184
1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 42516122
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methanone
CID 95551915
ethyl 2-[[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino]acetate
CID 45212076

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
The IUPAC name of [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone (CID 42453776) is [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone.
What is the SMILES notation for [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
The canonical SMILES for [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone is O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
The InChIKey is BADMSWMAVIDUNJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23NO4/c28-25(21-10-8-17-7-6-16-3-1-5-20(21)24(16)17)19-4-2-12-27(14-19)26(29)18-9-11-22-23(13-18)31-15-30-22/h1,3,5,8-11,13,19H,2,4,6-7,12,14-15H2/t19-/m0/s1.
What are the key properties of [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone has a molecular weight of 413.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone is sourced from PubChem (CID 42453776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).