(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C21H24N4O3 — CID 66625459

IUPAC(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(CC(N)=O)cc2)C[C@@H]1C
InChIInChI=1S/C21H24N4O3/c1-12-9-18(24-16-6-3-14(4-7-16)10-20(22)27)17-11-15(21(23)28)5-8-19(17)25(12)13(2)26/h3-8,11-12,18,24H,9-10H2,1-2H3,(H2,22,27)(H2,23,28)/t12-,18+/m0/s1
InChIKeyFZBJMPMXYQNDET-KPZWWZAWSA-N
MW380.45 g/mol
LogP2.11
Rot. Bonds5

About (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 66625459) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID66625459
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(CC(N)=O)cc2)C[C@@H]1C
InChIInChI=1S/C21H24N4O3/c1-12-9-18(24-16-6-3-14(4-7-16)10-20(22)27)17-11-15(21(23)28)5-8-19(17)25(12)13(2)26/h3-8,11-12,18,24H,9-10H2,1-2H3,(H2,22,27)(H2,23,28)/t12-,18+/m0/s1
InChIKeyFZBJMPMXYQNDET-KPZWWZAWSA-N
XLogP2.11
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 66625459) is (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(CC(N)=O)cc2)C[C@@H]1C.
What is the InChIKey of (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is FZBJMPMXYQNDET-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-12-9-18(24-16-6-3-14(4-7-16)10-20(22)27)17-11-15(21(23)28)5-8-19(17)25(12)13(2)26/h3-8,11-12,18,24H,9-10H2,1-2H3,(H2,22,27)(H2,23,28)/t12-,18+/m0/s1.
What are the key properties of (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 66625459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).