(3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one

C16H21N5O2 — CID 68781177

IUPAC(3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
SMILESCc1cc(N(C)Cc2ccc3c(c2)C[C@H](N)C(=O)N3O)n(C)n1
InChIInChI=1S/C16H21N5O2/c1-10-6-15(20(3)18-10)19(2)9-11-4-5-14-12(7-11)8-13(17)16(22)21(14)23/h4-7,13,23H,8-9,17H2,1-3H3/t13-/m0/s1
InChIKeyVWGXUPZKHCAEFQ-ZDUSSCGKSA-N
MW315.38 g/mol
LogP0.97
Rot. Bonds3

About (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one

(3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one (PubChem CID 68781177) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
PubChem CID68781177
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
SMILESCc1cc(N(C)Cc2ccc3c(c2)C[C@H](N)C(=O)N3O)n(C)n1
InChIInChI=1S/C16H21N5O2/c1-10-6-15(20(3)18-10)19(2)9-11-4-5-14-12(7-11)8-13(17)16(22)21(14)23/h4-7,13,23H,8-9,17H2,1-3H3/t13-/m0/s1
InChIKeyVWGXUPZKHCAEFQ-ZDUSSCGKSA-N
XLogP0.97
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The IUPAC name of (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one (CID 68781177) is (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one is Cc1cc(N(C)Cc2ccc3c(c2)C[C@H](N)C(=O)N3O)n(C)n1.
What is the InChIKey of (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The InChIKey is VWGXUPZKHCAEFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-10-6-15(20(3)18-10)19(2)9-11-4-5-14-12(7-11)8-13(17)16(22)21(14)23/h4-7,13,23H,8-9,17H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
(3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one has a molecular weight of 315.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-[[(2,5-dimethylpyrazol-3-yl)-methylamino]methyl]-1-hydroxy-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 68781177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).