(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C19H21N3O4 — CID 52537486

IUPAC(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C
InChIInChI=1S/C19H21N3O4/c1-12-9-16(19(20)23)15-5-3-4-6-17(15)21(12)11-13-10-14(22(24)25)7-8-18(13)26-2/h3-8,10,12,16H,9,11H2,1-2H3,(H2,20,23)/t12-,16+/m0/s1
InChIKeyBDHYBMIDMIUTTA-BLLLJJGKSA-N
MW355.39 g/mol
LogP2.97
Rot. Bonds5

About (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 52537486) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID52537486
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C
InChIInChI=1S/C19H21N3O4/c1-12-9-16(19(20)23)15-5-3-4-6-17(15)21(12)11-13-10-14(22(24)25)7-8-18(13)26-2/h3-8,10,12,16H,9,11H2,1-2H3,(H2,20,23)/t12-,16+/m0/s1
InChIKeyBDHYBMIDMIUTTA-BLLLJJGKSA-N
XLogP2.97
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119921238
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
1-[(2-methoxy-5-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753678
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 52537486) is (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is COc1ccc([N+](=O)[O-])cc1CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C.
What is the InChIKey of (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is BDHYBMIDMIUTTA-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-9-16(19(20)23)15-5-3-4-6-17(15)21(12)11-13-10-14(22(24)25)7-8-18(13)26-2/h3-8,10,12,16H,9,11H2,1-2H3,(H2,20,23)/t12-,16+/m0/s1.
What are the key properties of (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 52537486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).