(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C25H26N4O3 — CID 127024098

IUPAC(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2cc(-c3ccc(N4CCCC4)nn3)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C25H26N4O3/c1-16-4-5-18-14-17(21-9-11-24(27-26-21)28-12-2-3-13-28)6-10-22(18)29(16)25(32)20-8-7-19(30)15-23(20)31/h6-11,14-16,30-31H,2-5,12-13H2,1H3/t16-/m0/s1
InChIKeyRRPLLQMMPJWFIR-INIZCTEOSA-N
MW430.51 g/mol
LogP4.14
Rot. Bonds3

About (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 127024098) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID127024098
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2cc(-c3ccc(N4CCCC4)nn3)ccc2N1C(=O)c1ccc(O)cc1O
InChIInChI=1S/C25H26N4O3/c1-16-4-5-18-14-17(21-9-11-24(27-26-21)28-12-2-3-13-28)6-10-22(18)29(16)25(32)20-8-7-19(30)15-23(20)31/h6-11,14-16,30-31H,2-5,12-13H2,1H3/t16-/m0/s1
InChIKeyRRPLLQMMPJWFIR-INIZCTEOSA-N
XLogP4.14
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 127024098) is (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is C[C@H]1CCc2cc(-c3ccc(N4CCCC4)nn3)ccc2N1C(=O)c1ccc(O)cc1O.
What is the InChIKey of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is RRPLLQMMPJWFIR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-4-5-18-14-17(21-9-11-24(27-26-21)28-12-2-3-13-28)6-10-22(18)29(16)25(32)20-8-7-19(30)15-23(20)31/h6-11,14-16,30-31H,2-5,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 430.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(6-pyrrolidin-1-ylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 127024098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).