2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C31H31F3N4O4 — CID 67110740

IUPAC2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCC(c1ccccc1)c1ccccc1)-c1ccncc1CC2
InChIInChI=1S/C29H30N4O2.C2HF3O2/c34-29(35)28-26-13-12-23-20-31-18-15-25(23)27(26)32-33(28)19-7-16-30-17-14-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,15,18,20,24,30H,7,12-14,16-17,19H2,(H,34,35);(H,6,7)
InChIKeyDEMVKYFZNXOARX-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.58
Rot. Bonds10

About 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67110740) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67110740
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Name2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCC(c1ccccc1)c1ccccc1)-c1ccncc1CC2
InChIInChI=1S/C29H30N4O2.C2HF3O2/c34-29(35)28-26-13-12-23-20-31-18-15-25(23)27(26)32-33(28)19-7-16-30-17-14-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,15,18,20,24,30H,7,12-14,16-17,19H2,(H,34,35);(H,6,7)
InChIKeyDEMVKYFZNXOARX-UHFFFAOYSA-N
XLogP5.58
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67110740) is 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1c2c(nn1CCCNCCC(c1ccccc1)c1ccccc1)-c1ccncc1CC2.
What is the InChIKey of 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DEMVKYFZNXOARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2.C2HF3O2/c34-29(35)28-26-13-12-23-20-31-18-15-25(23)27(26)32-33(28)19-7-16-30-17-14-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-6,8-11,15,18,20,24,30H,7,12-14,16-17,19H2,(H,34,35);(H,6,7).
What are the key properties of 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 580.61 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-diphenylpropylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67110740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).