(E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride

C15H23ClN4O — CID 172614217

IUPAC(E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride
SMILESCN(C)C/C=C/C(=O)N(C)c1cnc2c(c1)CNCC2.Cl
InChIInChI=1S/C15H22N4O.ClH/c1-18(2)8-4-5-15(20)19(3)13-9-12-10-16-7-6-14(12)17-11-13;/h4-5,9,11,16H,6-8,10H2,1-3H3;1H/b5-4+;
InChIKeyIVNWXYPBUDOYGY-FXRZFVDSSA-N
MW310.83 g/mol
LogP1.23
Rot. Bonds4

About (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride

(E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride (PubChem CID 172614217) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride
PubChem CID172614217
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride
SMILESCN(C)C/C=C/C(=O)N(C)c1cnc2c(c1)CNCC2.Cl
InChIInChI=1S/C15H22N4O.ClH/c1-18(2)8-4-5-15(20)19(3)13-9-12-10-16-7-6-14(12)17-11-13;/h4-5,9,11,16H,6-8,10H2,1-3H3;1H/b5-4+;
InChIKeyIVNWXYPBUDOYGY-FXRZFVDSSA-N
XLogP1.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride?
The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride (CID 172614217) is (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride.
What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride?
The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride is CN(C)C/C=C/C(=O)N(C)c1cnc2c(c1)CNCC2.Cl.
What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride?
The InChIKey is IVNWXYPBUDOYGY-FXRZFVDSSA-N. The full InChI is InChI=1S/C15H22N4O.ClH/c1-18(2)8-4-5-15(20)19(3)13-9-12-10-16-7-6-14(12)17-11-13;/h4-5,9,11,16H,6-8,10H2,1-3H3;1H/b5-4+;.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride?
(E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride has a molecular weight of 310.83 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-methyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)but-2-enamide;hydrochloride is sourced from PubChem (CID 172614217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).