1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene

C32H45FN4O — CID 142242373

IUPAC1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene
SMILESCC/C=C/F.CCCN(CCC)c1nccc2ccc(C(=O)NCCCNCc3cccc(CC)c3)cc12
InChIInChI=1S/C28H38N4O.C4H7F/c1-4-17-32(18-5-2)27-26-20-25(12-11-24(26)13-16-30-27)28(33)31-15-8-14-29-21-23-10-7-9-22(6-3)19-23;1-2-3-4-5/h7,9-13,16,19-20,29H,4-6,8,14-15,17-18,21H2,1-3H3,(H,31,33);3-4H,2H2,1H3/b;4-3+
InChIKeyDTLDKHFOKNVEDP-SCBDLNNBSA-N
MW520.74 g/mol
LogP7.21
Rot. Bonds14

About 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene

1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene (PubChem CID 142242373) has the molecular formula C32H45FN4O and a molecular weight of 520.74 g/mol. Its IUPAC name is 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene.

Molecular Properties

Compound Name1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene
PubChem CID142242373
Molecular FormulaC32H45FN4O
Molecular Weight520.74 g/mol
Exact Mass520.36
IUPAC Name1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene
SMILESCC/C=C/F.CCCN(CCC)c1nccc2ccc(C(=O)NCCCNCc3cccc(CC)c3)cc12
InChIInChI=1S/C28H38N4O.C4H7F/c1-4-17-32(18-5-2)27-26-20-25(12-11-24(26)13-16-30-27)28(33)31-15-8-14-29-21-23-10-7-9-22(6-3)19-23;1-2-3-4-5/h7,9-13,16,19-20,29H,4-6,8,14-15,17-18,21H2,1-3H3,(H,31,33);3-4H,2H2,1H3/b;4-3+
InChIKeyDTLDKHFOKNVEDP-SCBDLNNBSA-N
XLogP7.21
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-(dipropylamino)isoquinoline-7-carboxamide
CID 21086409
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
N-[3-[(3-ethylphenyl)methylamino]propyl]pyridine-3-carboxamide
CID 142242395
1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 142242779
N-[2-[3-[(3-ethylphenyl)methylamino]propylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 142242776
N-[3-[(3-ethylphenyl)methylamino]propyl]-3-[[2-hydroxyethyl(methyl)amino]methyl]-5-methylbenzamide
CID 142242677
2-amino-N-[3-[(3-ethylphenyl)methylamino]propyl]acetamide
CID 142205419
N-[3-(dimethylamino)propyl]-2-(dipropylamino)pyridine-4-carboxamide
CID 109168202
2-N-benzyl-2-N-ethyl-4-N-pentylpyridine-2,4-dicarboxamide
CID 109087067
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
4-N-[3-(dimethylamino)propyl]-2-N-[(3-methylphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109083872
N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338

Frequently Asked Questions

What is the IUPAC name of 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene?
The IUPAC name of 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene (CID 142242373) is 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene.
What is the SMILES notation for 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene?
The canonical SMILES for 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene is CC/C=C/F.CCCN(CCC)c1nccc2ccc(C(=O)NCCCNCc3cccc(CC)c3)cc12.
What is the InChIKey of 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene?
The InChIKey is DTLDKHFOKNVEDP-SCBDLNNBSA-N. The full InChI is InChI=1S/C28H38N4O.C4H7F/c1-4-17-32(18-5-2)27-26-20-25(12-11-24(26)13-16-30-27)28(33)31-15-8-14-29-21-23-10-7-9-22(6-3)19-23;1-2-3-4-5/h7,9-13,16,19-20,29H,4-6,8,14-15,17-18,21H2,1-3H3,(H,31,33);3-4H,2H2,1H3/b;4-3+.
What are the key properties of 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene?
1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene has a molecular weight of 520.74 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipropylamino)-N-[3-[(3-ethylphenyl)methylamino]propyl]isoquinoline-7-carboxamide;(E)-1-fluorobut-1-ene is sourced from PubChem (CID 142242373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).