3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide

C25H28FN3O2 — CID 176957327

IUPAC3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide
SMILESCCOc1ccc(-c2cc3ccccc3c(C(=O)NCCCN3CC[C@@H](F)C3)n2)cc1
InChIInChI=1S/C25H28FN3O2/c1-2-31-21-10-8-18(9-11-21)23-16-19-6-3-4-7-22(19)24(28-23)25(30)27-13-5-14-29-15-12-20(26)17-29/h3-4,6-11,16,20H,2,5,12-15,17H2,1H3,(H,27,30)/t20-/m1/s1
InChIKeyRIJNUHCOAVYBAC-HXUWFJFHSA-N
MW421.52 g/mol
LogP4.46
Rot. Bonds8

About 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide

3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide (PubChem CID 176957327) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide
PubChem CID176957327
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide
SMILESCCOc1ccc(-c2cc3ccccc3c(C(=O)NCCCN3CC[C@@H](F)C3)n2)cc1
InChIInChI=1S/C25H28FN3O2/c1-2-31-21-10-8-18(9-11-21)23-16-19-6-3-4-7-22(19)24(28-23)25(30)27-13-5-14-29-15-12-20(26)17-29/h3-4,6-11,16,20H,2,5,12-15,17H2,1H3,(H,27,30)/t20-/m1/s1
InChIKeyRIJNUHCOAVYBAC-HXUWFJFHSA-N
XLogP4.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide (CID 176957327) is 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide is CCOc1ccc(-c2cc3ccccc3c(C(=O)NCCCN3CC[C@@H](F)C3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide?
The InChIKey is RIJNUHCOAVYBAC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-2-31-21-10-8-18(9-11-21)23-16-19-6-3-4-7-22(19)24(28-23)25(30)27-13-5-14-29-15-12-20(26)17-29/h3-4,6-11,16,20H,2,5,12-15,17H2,1H3,(H,27,30)/t20-/m1/s1.
What are the key properties of 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide?
3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 176957327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).