2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

C27H23N3O2 — CID 30225308

IUPAC2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESCN(C)c1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C27H23N3O2/c1-30(2)19-14-12-18(13-15-19)25-22(17-8-4-3-5-9-17)16-23(28-29-25)24-26(31)20-10-6-7-11-21(20)27(24)32/h3-16,22,25,31H,1-2H3/t22-,25+/m0/s1
InChIKeyUIWCPAQRXDXYMM-WIOPSUGQSA-N
MW421.50 g/mol
LogP6.09
Rot. Bonds4

About 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one

2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (PubChem CID 30225308) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
PubChem CID30225308
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one
SMILESCN(C)c1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C27H23N3O2/c1-30(2)19-14-12-18(13-15-19)25-22(17-8-4-3-5-9-17)16-23(28-29-25)24-26(31)20-10-6-7-11-21(20)27(24)32/h3-16,22,25,31H,1-2H3/t22-,25+/m0/s1
InChIKeyUIWCPAQRXDXYMM-WIOPSUGQSA-N
XLogP6.09
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3-(4-phenylpiperazin-1-yl)naphthalene-1,2-dione
CID 70681849
2-[(4-Dimethylaminophenyl)-(3-hydroxy-1,4-dioxo-2-naphthyl)methyl]-3-hydroxy-naphthalene-1,4-dione
CID 260642
Mls002693219
CID 246357
2-[4-(Dimethylamino)benzoyl]benzoic acid
CID 88937
2-(Bis(4-(dimethylamino)phenyl)methyl)-5-(dimethylamino)benzoic acid
CID 102063
Q107 3,3'-(4-(Bis(2-chloroethyl)amino)benzylidene)bis(2-OH-1,4-naphthoquinone)
CID 236238
4-Hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione
CID 70690229
2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid
CID 162644476
1H-Inden-1-one, 2-((4-(diethylamino)phenyl)methyl)-2,3-dihydro-3-hydroxy-
CID 170083
{6-[4-(Dimethylamino)phenyl]-2-hydroxy-2,4-diphenylcyclohex-3-en-1-yl}(phenyl)methanone
CID 3285037
2-Hydroxy-3-[phenyl(4-fluorophenylamino)methyl]naphthalene-1,4-dione
CID 101895850
3-Benzyl-3-hydroxy-2-(4-methylphenyl)-1-isoindolinone
CID 2957186

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one (CID 30225308) is 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is CN(C)c1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1.
What is the InChIKey of 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
The InChIKey is UIWCPAQRXDXYMM-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-30(2)19-14-12-18(13-15-19)25-22(17-8-4-3-5-9-17)16-23(28-29-25)24-26(31)20-10-6-7-11-21(20)27(24)32/h3-16,22,25,31H,1-2H3/t22-,25+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one?
2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one has a molecular weight of 421.50 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[4-(dimethylamino)phenyl]-4-phenyl-3,4-dihydropyridazin-6-yl]-3-hydroxyinden-1-one is sourced from PubChem (CID 30225308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).