1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H32N4O — CID 129081580

IUPAC1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC/N=C/c1ccc(NC2c3cc(C4=CCNCC4)ccc3N(C(C)=O)[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C26H32N4O/c1-17-18(2)30(19(3)31)25-10-7-22(21-11-13-28-14-12-21)15-24(25)26(17)29-23-8-5-20(6-9-23)16-27-4/h5-11,15-18,26,28-29H,12-14H2,1-4H3/b27-16+/t17-,18-,26?/m0/s1
InChIKeyLGVYAQVSGJKYHL-LWJWHVDOSA-N
MW416.57 g/mol
LogP4.66
Rot. Bonds4

About 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 129081580) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID129081580
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC/N=C/c1ccc(NC2c3cc(C4=CCNCC4)ccc3N(C(C)=O)[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C26H32N4O/c1-17-18(2)30(19(3)31)25-10-7-22(21-11-13-28-14-12-21)15-24(25)26(17)29-23-8-5-20(6-9-23)16-27-4/h5-11,15-18,26,28-29H,12-14H2,1-4H3/b27-16+/t17-,18-,26?/m0/s1
InChIKeyLGVYAQVSGJKYHL-LWJWHVDOSA-N
XLogP4.66
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 129081580) is 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is C/N=C/c1ccc(NC2c3cc(C4=CCNCC4)ccc3N(C(C)=O)[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is LGVYAQVSGJKYHL-LWJWHVDOSA-N. The full InChI is InChI=1S/C26H32N4O/c1-17-18(2)30(19(3)31)25-10-7-22(21-11-13-28-14-12-21)15-24(25)26(17)29-23-8-5-20(6-9-23)16-27-4/h5-11,15-18,26,28-29H,12-14H2,1-4H3/b27-16+/t17-,18-,26?/m0/s1.
What are the key properties of 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 416.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2,3-dimethyl-4-[4-(methyliminomethyl)anilino]-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 129081580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).