N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C22H29N3O5 — CID 54693300

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NC[C@@H]2CCCN2CC)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C22H29N3O5/c1-5-9-25-16-12-18(30-4)17(29-3)11-15(16)20(26)19(22(25)28)21(27)23-13-14-8-7-10-24(14)6-2/h5,11-12,14,26H,1,6-10,13H2,2-4H3,(H,23,27)/t14-/m0/s1
InChIKeyWFLQHZCLARWZPG-AWEZNQCLSA-N
MW415.49 g/mol
LogP2.12
Rot. Bonds8

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54693300) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54693300
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NC[C@@H]2CCCN2CC)c(O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C22H29N3O5/c1-5-9-25-16-12-18(30-4)17(29-3)11-15(16)20(26)19(22(25)28)21(27)23-13-14-8-7-10-24(14)6-2/h5,11-12,14,26H,1,6-10,13H2,2-4H3,(H,23,27)/t14-/m0/s1
InChIKeyWFLQHZCLARWZPG-AWEZNQCLSA-N
XLogP2.12
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54679671
2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl-dimethylazanium
CID 54693303
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide
CID 5120
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-fluoro-2-hydroxy-6-methoxybenzamide
CID 13493798
3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
CID 10022203
5-chloro-3-ethyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
CID 6093347
2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5-iodo-6-methoxybenzamide
CID 10345188
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
2,3-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-hydroxy-6-methoxybenzamide
CID 52942307

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54693300) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)NC[C@@H]2CCCN2CC)c(O)c2cc(OC)c(OC)cc21.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is WFLQHZCLARWZPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-5-9-25-16-12-18(30-4)17(29-3)11-15(16)20(26)19(22(25)28)21(27)23-13-14-8-7-10-24(14)6-2/h5,11-12,14,26H,1,6-10,13H2,2-4H3,(H,23,27)/t14-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54693300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).