2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one

C28H25N3O3 — CID 42288019

IUPAC2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one
SMILESCn1nc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c2ccccc2c1=O
InChIInChI=1S/C28H25N3O3/c1-30-27(33)24-12-6-5-11-23(24)25(29-30)28(34)31-17-7-10-22(18-31)26(32)21-15-13-20(14-16-21)19-8-3-2-4-9-19/h2-6,8-9,11-16,22H,7,10,17-18H2,1H3/t22-/m0/s1
InChIKeyRDUQKYXGASMJLH-QFIPXVFZSA-N
MW451.53 g/mol
LogP4.34
Rot. Bonds4

About 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one

2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one (PubChem CID 42288019) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one
PubChem CID42288019
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one
SMILESCn1nc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c2ccccc2c1=O
InChIInChI=1S/C28H25N3O3/c1-30-27(33)24-12-6-5-11-23(24)25(29-30)28(34)31-17-7-10-22(18-31)26(32)21-15-13-20(14-16-21)19-8-3-2-4-9-19/h2-6,8-9,11-16,22H,7,10,17-18H2,1H3/t22-/m0/s1
InChIKeyRDUQKYXGASMJLH-QFIPXVFZSA-N
XLogP4.34
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenylphenyl)-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 42356484
2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
CID 31003098
[(3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 25488367
[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45209504
(4-phenylphenyl)-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]methanone
CID 42306915
[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 42454203
[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45205195
(3R)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383194
(3S)-N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
CID 25383197
1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]but-2-yn-1-one
CID 25485299
3-methylsulfanyl-1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309527
3-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 45233480

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one (CID 42288019) is 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one is Cn1nc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one?
The InChIKey is RDUQKYXGASMJLH-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-30-27(33)24-12-6-5-11-23(24)25(29-30)28(34)31-17-7-10-22(18-31)26(32)21-15-13-20(14-16-21)19-8-3-2-4-9-19/h2-6,8-9,11-16,22H,7,10,17-18H2,1H3/t22-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one?
2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one has a molecular weight of 451.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 42288019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).