1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C25H28N4O — CID 90428546

IUPAC1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccccc4)c3)cc2[C@H](N)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C25H28N4O/c1-16-24(26)22-12-20(10-11-23(22)29(17(2)30)25(16)19-8-9-19)21-13-27-28(15-21)14-18-6-4-3-5-7-18/h3-7,10-13,15-16,19,24-25H,8-9,14,26H2,1-2H3/t16-,24-,25-/m1/s1
InChIKeyNGHXIAQOBOQRKV-YSTXUQMKSA-N
MW400.53 g/mol
LogP4.38
Rot. Bonds4

About 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 90428546) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID90428546
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccccc4)c3)cc2[C@H](N)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C25H28N4O/c1-16-24(26)22-12-20(10-11-23(22)29(17(2)30)25(16)19-8-9-19)21-13-27-28(15-21)14-18-6-4-3-5-7-18/h3-7,10-13,15-16,19,24-25H,8-9,14,26H2,1-2H3/t16-,24-,25-/m1/s1
InChIKeyNGHXIAQOBOQRKV-YSTXUQMKSA-N
XLogP4.38
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 163619897
1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130202529
1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118660494
4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081167
[(2S,4R)-1-acetyl-6-[1-[2-[benzyl(methyl)amino]ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123392730
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130199627
1-(2-cyclopropyl-4-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 139325866
propan-2-yl N-[1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75964764
[(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 90096736
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate
CID 140591772

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 90428546) is 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(Cc4ccccc4)c3)cc2[C@H](N)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is NGHXIAQOBOQRKV-YSTXUQMKSA-N. The full InChI is InChI=1S/C25H28N4O/c1-16-24(26)22-12-20(10-11-23(22)29(17(2)30)25(16)19-8-9-19)21-13-27-28(15-21)14-18-6-4-3-5-7-18/h3-7,10-13,15-16,19,24-25H,8-9,14,26H2,1-2H3/t16-,24-,25-/m1/s1.
What are the key properties of 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 400.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-4-amino-6-(1-benzylpyrazol-4-yl)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 90428546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).