(4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C21H19N3O3 — CID 97062266

IUPAC(4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESC#Cc1cccc(N(CC(=O)NC)C(=O)[C@H]2CC(=O)Nc3ccccc32)c1
InChIInChI=1S/C21H19N3O3/c1-3-14-7-6-8-15(11-14)24(13-20(26)22-2)21(27)17-12-19(25)23-18-10-5-4-9-16(17)18/h1,4-11,17H,12-13H2,2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeySDEVAUHHNTXCKZ-KRWDZBQOSA-N
MW361.40 g/mol
LogP1.87
Rot. Bonds4

About (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 97062266) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID97062266
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESC#Cc1cccc(N(CC(=O)NC)C(=O)[C@H]2CC(=O)Nc3ccccc32)c1
InChIInChI=1S/C21H19N3O3/c1-3-14-7-6-8-15(11-14)24(13-20(26)22-2)21(27)17-12-19(25)23-18-10-5-4-9-16(17)18/h1,4-11,17H,12-13H2,2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeySDEVAUHHNTXCKZ-KRWDZBQOSA-N
XLogP1.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 97062266) is (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is C#Cc1cccc(N(CC(=O)NC)C(=O)[C@H]2CC(=O)Nc3ccccc32)c1.
What is the InChIKey of (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is SDEVAUHHNTXCKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-14-7-6-8-15(11-14)24(13-20(26)22-2)21(27)17-12-19(25)23-18-10-5-4-9-16(17)18/h1,4-11,17H,12-13H2,2H3,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-ethynylphenyl)-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 97062266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).