(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

C26H27N3O4 — CID 95350767

IUPAC(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C26H27N3O4/c1-33-20-13-11-17(12-14-20)23-10-5-15-28(23)25(31)18-6-4-7-19(16-18)29-26(32)22-9-3-2-8-21(22)24(30)27-29/h2-4,6-7,11-14,16,21-23H,5,8-10,15H2,1H3,(H,27,30)/t21-,22-,23-/m0/s1
InChIKeyJBQKNBOPOYOXCD-VABKMULXSA-N
MW445.52 g/mol
LogP3.63
Rot. Bonds4

About (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (PubChem CID 95350767) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
PubChem CID95350767
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C26H27N3O4/c1-33-20-13-11-17(12-14-20)23-10-5-15-28(23)25(31)18-6-4-7-19(16-18)29-26(32)22-9-3-2-8-21(22)24(30)27-29/h2-4,6-7,11-14,16,21-23H,5,8-10,15H2,1H3,(H,27,30)/t21-,22-,23-/m0/s1
InChIKeyJBQKNBOPOYOXCD-VABKMULXSA-N
XLogP3.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione with MolForge

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Related Compounds

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[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
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3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
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3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
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4-[3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 42947283
N-[3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]cyclopropanecarboxamide
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1-[4-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 51299278
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
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7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The IUPAC name of (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (CID 95350767) is (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.
What is the SMILES notation for (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The canonical SMILES for (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is COc1ccc([C@@H]2CCCN2C(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1.
What is the InChIKey of (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The InChIKey is JBQKNBOPOYOXCD-VABKMULXSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-33-20-13-11-17(12-14-20)23-10-5-15-28(23)25(31)18-6-4-7-19(16-18)29-26(32)22-9-3-2-8-21(22)24(30)27-29/h2-4,6-7,11-14,16,21-23H,5,8-10,15H2,1H3,(H,27,30)/t21-,22-,23-/m0/s1.
What are the key properties of (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione has a molecular weight of 445.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is sourced from PubChem (CID 95350767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).