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

C23H23N3O3 — CID 127024477

IUPAC(2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1cnc(C)c(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)n1
InChIInChI=1S/C23H23N3O3/c1-13-12-24-15(3)22(25-13)17-6-9-20-16(10-17)5-4-14(2)26(20)23(29)19-8-7-18(27)11-21(19)28/h6-12,14,27-28H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyXBXCLVBYMZQBFQ-AWEZNQCLSA-N
MW389.46 g/mol
LogP4.15
Rot. Bonds2

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

(2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 127024477) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID127024477
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1cnc(C)c(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)n1
InChIInChI=1S/C23H23N3O3/c1-13-12-24-15(3)22(25-13)17-6-9-20-16(10-17)5-4-14(2)26(20)23(29)19-8-7-18(27)11-21(19)28/h6-12,14,27-28H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyXBXCLVBYMZQBFQ-AWEZNQCLSA-N
XLogP4.15
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 127024477) is (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone is Cc1cnc(C)c(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)n1.
What is the InChIKey of (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is XBXCLVBYMZQBFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-13-12-24-15(3)22(25-13)17-6-9-20-16(10-17)5-4-14(2)26(20)23(29)19-8-7-18(27)11-21(19)28/h6-12,14,27-28H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone?
(2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 389.46 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-[(2S)-6-(3,6-dimethylpyrazin-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 127024477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).