4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one

C27H23N3O3 — CID 45172907

IUPAC4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C27H23N3O3/c31-25(21-13-12-17-11-10-16-5-3-9-19(21)23(16)17)18-6-4-14-30(15-18)27(33)24-20-7-1-2-8-22(20)26(32)29-28-24/h1-3,5,7-9,12-13,18H,4,6,10-11,14-15H2,(H,29,32)
InChIKeyNDCXDWQQDDIIRM-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.91
Rot. Bonds3

About 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one

4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 45172907) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID45172907
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C27H23N3O3/c31-25(21-13-12-17-11-10-16-5-3-9-19(21)23(16)17)18-6-4-14-30(15-18)27(33)24-20-7-1-2-8-22(20)26(32)29-28-24/h1-3,5,7-9,12-13,18H,4,6,10-11,14-15H2,(H,29,32)
InChIKeyNDCXDWQQDDIIRM-UHFFFAOYSA-N
XLogP3.91
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-(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
(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
[(3S)-1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 42453776
cyclohexyl(1,2-dihydroacenaphthylen-5-yl)methanone
CID 82646222
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574
N-(5-methyl-2-pyridinyl)-1-(4-oxo-3H-phthalazine-1-carbonyl)piperidine-3-carboxamide
CID 154834464
1,2-dihydroacenaphthylen-5-yl-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-3-yl]methanone
CID 45241536
4-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 25448612
ethyl 2-[[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino]acetate
CID 45212076

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one (CID 45172907) is 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is NDCXDWQQDDIIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c31-25(21-13-12-17-11-10-16-5-3-9-19(21)23(16)17)18-6-4-14-30(15-18)27(33)24-20-7-1-2-8-22(20)26(32)29-28-24/h1-3,5,7-9,12-13,18H,4,6,10-11,14-15H2,(H,29,32).
What are the key properties of 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one?
4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 437.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 45172907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).