(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide

C19H21N3O3S — CID 48988547

IUPAC(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
SMILESCN1CCCc2cc(/C=C/C(=O)Nc3ccc(S(C)(=O)=O)nc3)ccc21
InChIInChI=1S/C19H21N3O3S/c1-22-11-3-4-15-12-14(5-8-17(15)22)6-9-18(23)21-16-7-10-19(20-13-16)26(2,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,23)/b9-6+
InChIKeyBRRGHVPPQFYCJR-RMKNXTFCSA-N
MW371.46 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide

(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide (PubChem CID 48988547) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
PubChem CID48988547
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
SMILESCN1CCCc2cc(/C=C/C(=O)Nc3ccc(S(C)(=O)=O)nc3)ccc21
InChIInChI=1S/C19H21N3O3S/c1-22-11-3-4-15-12-14(5-8-17(15)22)6-9-18(23)21-16-7-10-19(20-13-16)26(2,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,23)/b9-6+
InChIKeyBRRGHVPPQFYCJR-RMKNXTFCSA-N
XLogP2.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide (CID 48988547) is (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide is CN1CCCc2cc(/C=C/C(=O)Nc3ccc(S(C)(=O)=O)nc3)ccc21.
What is the InChIKey of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide?
The InChIKey is BRRGHVPPQFYCJR-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-22-11-3-4-15-12-14(5-8-17(15)22)6-9-18(23)21-16-7-10-19(20-13-16)26(2,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,23)/b9-6+.
What are the key properties of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide?
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide has a molecular weight of 371.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 48988547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).