3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide

C24H31F3N6O — CID 155077442

IUPAC3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide
SMILESC=N/C(=N\C=C(/C)C(F)(F)F)N(C)C[C@H](CC)N(C)C(=O)c1nc(N(C)C)cc2ccccc12
InChIInChI=1S/C24H31F3N6O/c1-8-18(15-32(6)23(28-3)29-14-16(2)24(25,26)27)33(7)22(34)21-19-12-10-9-11-17(19)13-20(30-21)31(4)5/h9-14,18H,3,8,15H2,1-2,4-7H3/b16-14+,29-23+/t18-/m0/s1
InChIKeyXCACJTKJFZTTSE-OQKKSULWSA-N
MW476.55 g/mol
LogP4.61
Rot. Bonds7

About 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide

3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide (PubChem CID 155077442) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide
PubChem CID155077442
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide
SMILESC=N/C(=N\C=C(/C)C(F)(F)F)N(C)C[C@H](CC)N(C)C(=O)c1nc(N(C)C)cc2ccccc12
InChIInChI=1S/C24H31F3N6O/c1-8-18(15-32(6)23(28-3)29-14-16(2)24(25,26)27)33(7)22(34)21-19-12-10-9-11-17(19)13-20(30-21)31(4)5/h9-14,18H,3,8,15H2,1-2,4-7H3/b16-14+,29-23+/t18-/m0/s1
InChIKeyXCACJTKJFZTTSE-OQKKSULWSA-N
XLogP4.61
TPSA64.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide (CID 155077442) is 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide is C=N/C(=N\C=C(/C)C(F)(F)F)N(C)C[C@H](CC)N(C)C(=O)c1nc(N(C)C)cc2ccccc12.
What is the InChIKey of 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is XCACJTKJFZTTSE-OQKKSULWSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-8-18(15-32(6)23(28-3)29-14-16(2)24(25,26)27)33(7)22(34)21-19-12-10-9-11-17(19)13-20(30-21)31(4)5/h9-14,18H,3,8,15H2,1-2,4-7H3/b16-14+,29-23+/t18-/m0/s1.
What are the key properties of 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide?
3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-methyl-N-[(2S)-1-[methyl-[N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidoyl]amino]butan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 155077442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).