2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid

C33H38Cl2FN5O4 — CID 178029687

IUPAC2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid
SMILESCC(C)(C)NC(C=O)c1ccccc1.CNc1cc(NCC(=O)N2CCc3cc(Cl)cc(Cl)c3C2C)c(F)cc1C#N.O=CO
InChIInChI=1S/C20H19Cl2FN4O.C12H17NO.CH2O2/c1-11-20-12(5-14(21)7-15(20)22)3-4-27(11)19(28)10-26-18-8-17(25-2)13(9-24)6-16(18)23;1-12(2,3)13-11(9-14)10-7-5-4-6-8-10;2-1-3/h5-8,11,25-26H,3-4,10H2,1-2H3;4-9,11,13H,1-3H3;1H,(H,2,3)
InChIKeyDEMXJFOGCABJHY-UHFFFAOYSA-N
MW658.60 g/mol
LogP6.62
Rot. Bonds7

About 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid

2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid (PubChem CID 178029687) has the molecular formula C33H38Cl2FN5O4 and a molecular weight of 658.60 g/mol. Its IUPAC name is 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid
PubChem CID178029687
Molecular FormulaC33H38Cl2FN5O4
Molecular Weight658.60 g/mol
Exact Mass657.23
IUPAC Name2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid
SMILESCC(C)(C)NC(C=O)c1ccccc1.CNc1cc(NCC(=O)N2CCc3cc(Cl)cc(Cl)c3C2C)c(F)cc1C#N.O=CO
InChIInChI=1S/C20H19Cl2FN4O.C12H17NO.CH2O2/c1-11-20-12(5-14(21)7-15(20)22)3-4-27(11)19(28)10-26-18-8-17(25-2)13(9-24)6-16(18)23;1-12(2,3)13-11(9-14)10-7-5-4-6-8-10;2-1-3/h5-8,11,25-26H,3-4,10H2,1-2H3;4-9,11,13H,1-3H3;1H,(H,2,3)
InChIKeyDEMXJFOGCABJHY-UHFFFAOYSA-N
XLogP6.62
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.60
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid?
The IUPAC name of 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid (CID 178029687) is 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid.
What is the SMILES notation for 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid?
The canonical SMILES for 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid is CC(C)(C)NC(C=O)c1ccccc1.CNc1cc(NCC(=O)N2CCc3cc(Cl)cc(Cl)c3C2C)c(F)cc1C#N.O=CO.
What is the InChIKey of 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid?
The InChIKey is DEMXJFOGCABJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O.C12H17NO.CH2O2/c1-11-20-12(5-14(21)7-15(20)22)3-4-27(11)19(28)10-26-18-8-17(25-2)13(9-24)6-16(18)23;1-12(2,3)13-11(9-14)10-7-5-4-6-8-10;2-1-3/h5-8,11,25-26H,3-4,10H2,1-2H3;4-9,11,13H,1-3H3;1H,(H,2,3).
What are the key properties of 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid?
2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid has a molecular weight of 658.60 g/mol, XLogP of 6.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid is sourced from PubChem (CID 178029687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).