1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C21H23N5O — CID 135141497

IUPAC1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccc(N)cc2)C[C@@H]1C
InChIInChI=1S/C21H23N5O/c1-13-11-20(24-17-6-4-16(22)5-7-17)18-12-15(19-9-10-23-25-19)3-8-21(18)26(13)14(2)27/h3-10,12-13,20,24H,11,22H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKeyMIHJWEPMFNLHBH-RNODOKPDSA-N
MW361.45 g/mol
LogP3.96
Rot. Bonds3

About 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135141497) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID135141497
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccc(N)cc2)C[C@@H]1C
InChIInChI=1S/C21H23N5O/c1-13-11-20(24-17-6-4-16(22)5-7-17)18-12-15(19-9-10-23-25-19)3-8-21(18)26(13)14(2)27/h3-10,12-13,20,24H,11,22H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKeyMIHJWEPMFNLHBH-RNODOKPDSA-N
XLogP3.96
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
CID 135124681
N-hydroxy-4-[[6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
CID 164621314
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10526645
1-cyclohexyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10573963
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
1-cycloheptyl-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10717534
1-Benzyl-1-[3-(2H-pyrazol-3-yl)-benzyl]-3-(2,4,6-trimethyl-phenyl)-urea
CID 10812268
1-[[4-(dimethylamino)phenyl]methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 10838397
1-(1-benzyl-6-tert-butyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(1H-indazol-4-yl)urea
CID 11568686
N-1H-indazol-4-yl-N'-(1-methyl-1,2,3,4-tetrahydroquinolin-4-yl)urea
CID 11594915
4-(1h-Indazol-5-yl)-6-(4-piperazin-1-ylphenyl)pyrimidin-2(1h)-one
CID 24759685
(4-(1H-pyrazol-3-yl)piperidin-1-yl)(3,4-dihydroquinolin-1(2H)-yl)methanone
CID 54581343

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135141497) is 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccn[nH]3)cc2[C@H](Nc2ccc(N)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MIHJWEPMFNLHBH-RNODOKPDSA-N. The full InChI is InChI=1S/C21H23N5O/c1-13-11-20(24-17-6-4-16(22)5-7-17)18-12-15(19-9-10-23-25-19)3-8-21(18)26(13)14(2)27/h3-10,12-13,20,24H,11,22H2,1-2H3,(H,23,25)/t13-,20+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135141497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).