3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine

C23H28N6 — CID 143344383

IUPAC3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine
SMILESC#CNC1=C(/C(=N/C)C(=C)NCc2ccc3c(c2)NC(=C)CC3)N(C)C=C(N)C1
InChIInChI=1S/C23H28N6/c1-6-26-21-12-19(24)14-29(5)23(21)22(25-4)16(3)27-13-17-8-10-18-9-7-15(2)28-20(18)11-17/h1,8,10-11,14,26-28H,2-3,7,9,12-13,24H2,4-5H3/b25-22+
InChIKeyRRXZRYMORUWGKK-YYDJUVGSSA-N
MW388.52 g/mol
LogP2.76
Rot. Bonds6

About 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine

3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine (PubChem CID 143344383) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine.

Molecular Properties

Compound Name3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine
PubChem CID143344383
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine
SMILESC#CNC1=C(/C(=N/C)C(=C)NCc2ccc3c(c2)NC(=C)CC3)N(C)C=C(N)C1
InChIInChI=1S/C23H28N6/c1-6-26-21-12-19(24)14-29(5)23(21)22(25-4)16(3)27-13-17-8-10-18-9-7-15(2)28-20(18)11-17/h1,8,10-11,14,26-28H,2-3,7,9,12-13,24H2,4-5H3/b25-22+
InChIKeyRRXZRYMORUWGKK-YYDJUVGSSA-N
XLogP2.76
TPSA77.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine?
The IUPAC name of 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine (CID 143344383) is 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine.
What is the SMILES notation for 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine?
The canonical SMILES for 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine is C#CNC1=C(/C(=N/C)C(=C)NCc2ccc3c(c2)NC(=C)CC3)N(C)C=C(N)C1.
What is the InChIKey of 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine?
The InChIKey is RRXZRYMORUWGKK-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H28N6/c1-6-26-21-12-19(24)14-29(5)23(21)22(25-4)16(3)27-13-17-8-10-18-9-7-15(2)28-20(18)11-17/h1,8,10-11,14,26-28H,2-3,7,9,12-13,24H2,4-5H3/b25-22+.
What are the key properties of 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine?
3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine has a molecular weight of 388.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethynyl-1-methyl-2-[N-methyl-C-[1-[(2-methylidene-3,4-dihydro-1H-quinolin-7-yl)methylamino]ethenyl]carbonimidoyl]-4H-pyridine-3,5-diamine is sourced from PubChem (CID 143344383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).