N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

C26H28N4O3 — CID 135141487

IUPACN-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(NO)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C26H28N4O3/c1-16-13-25(28-21-8-10-22(29-33)11-9-21)24-15-20(7-12-26(24)30(16)18(3)32)19-5-4-6-23(14-19)27-17(2)31/h4-12,14-16,25,28-29,33H,13H2,1-3H3,(H,27,31)/t16-,25+/m0/s1
InChIKeyITHKEDHYDCNEBT-IVCQMTBJSA-N
MW444.54 g/mol
LogP5.41
Rot. Bonds5

About N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (PubChem CID 135141487) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
PubChem CID135141487
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(NO)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C26H28N4O3/c1-16-13-25(28-21-8-10-22(29-33)11-9-21)24-15-20(7-12-26(24)30(16)18(3)32)19-5-4-6-23(14-19)27-17(2)31/h4-12,14-16,25,28-29,33H,13H2,1-3H3,(H,27,31)/t16-,25+/m0/s1
InChIKeyITHKEDHYDCNEBT-IVCQMTBJSA-N
XLogP5.41
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (CID 135141487) is N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(NO)cc2)C[C@H](C)N3C(C)=O)c1.
What is the InChIKey of N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The InChIKey is ITHKEDHYDCNEBT-IVCQMTBJSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16-13-25(28-21-8-10-22(29-33)11-9-21)24-15-20(7-12-26(24)30(16)18(3)32)19-5-4-6-23(14-19)27-17(2)31/h4-12,14-16,25,28-29,33H,13H2,1-3H3,(H,27,31)/t16-,25+/m0/s1.
What are the key properties of N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 135141487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).