N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide

C27H25N5O3 — CID 142753723

IUPACN-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC2CC2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C27H25N5O3/c1-17-15-24(32(31-17)23-11-5-10-21-20(23)9-6-14-28-21)26(34)30-22(16-18-7-3-2-4-8-18)25(33)27(35)29-19-12-13-19/h2-11,14-15,19,22H,12-13,16H2,1H3,(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyGIWXTIVDWROIKI-QFIPXVFZSA-N
MW467.53 g/mol
LogP2.92
Rot. Bonds8

About N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide

N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide (PubChem CID 142753723) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide
PubChem CID142753723
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC NameN-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC2CC2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C27H25N5O3/c1-17-15-24(32(31-17)23-11-5-10-21-20(23)9-6-14-28-21)26(34)30-22(16-18-7-3-2-4-8-18)25(33)27(35)29-19-12-13-19/h2-11,14-15,19,22H,12-13,16H2,1H3,(H,29,35)(H,30,34)/t22-/m0/s1
InChIKeyGIWXTIVDWROIKI-QFIPXVFZSA-N
XLogP2.92
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide (CID 142753723) is N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC2CC2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide?
The InChIKey is GIWXTIVDWROIKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-17-15-24(32(31-17)23-11-5-10-21-20(23)9-6-14-28-21)26(34)30-22(16-18-7-3-2-4-8-18)25(33)27(35)29-19-12-13-19/h2-11,14-15,19,22H,12-13,16H2,1H3,(H,29,35)(H,30,34)/t22-/m0/s1.
What are the key properties of N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide?
N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide is sourced from PubChem (CID 142753723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).