[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate

C34H28N4O4 — CID 2642286

IUPAC[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H28N4O4/c1-21-31(33(40)38(37(21)3)24-14-5-4-6-15-24)36-32(39)22(2)42-34(41)28-20-30(35-29-19-10-9-17-27(28)29)26-18-11-13-23-12-7-8-16-25(23)26/h4-20,22H,1-3H3,(H,36,39)/t22-/m0/s1
InChIKeyNNMCTLDKZISKFI-QFIPXVFZSA-N
MW556.62 g/mol
LogP6.04
Rot. Bonds6

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate (PubChem CID 2642286) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate
PubChem CID2642286
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C34H28N4O4/c1-21-31(33(40)38(37(21)3)24-14-5-4-6-15-24)36-32(39)22(2)42-34(41)28-20-30(35-29-19-10-9-17-27(28)29)26-18-11-13-23-12-7-8-16-25(23)26/h4-20,22H,1-3H3,(H,36,39)/t22-/m0/s1
InChIKeyNNMCTLDKZISKFI-QFIPXVFZSA-N
XLogP6.04
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 23991298
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 4227897
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 41096022
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7415989
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23800180
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate (CID 2642286) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate is Cc1c(NC(=O)[C@H](C)OC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate?
The InChIKey is NNMCTLDKZISKFI-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H28N4O4/c1-21-31(33(40)38(37(21)3)24-14-5-4-6-15-24)36-32(39)22(2)42-34(41)28-20-30(35-29-19-10-9-17-27(28)29)26-18-11-13-23-12-7-8-16-25(23)26/h4-20,22H,1-3H3,(H,36,39)/t22-/m0/s1.
What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate?
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-naphthalen-1-ylquinoline-4-carboxylate is sourced from PubChem (CID 2642286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).