(2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine

C29H24N4O2 — CID 23647572

IUPAC(2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H24N4O2/c30-23(13-22-16-32-27-5-2-1-4-25(22)27)18-35-24-14-26(29(33-17-24)28-6-3-11-34-28)20-7-8-21-15-31-10-9-19(21)12-20/h1-12,14-17,23,32H,13,18,30H2/t23-/m0/s1
InChIKeyFLJJFPVRCWLXIM-QHCPKHFHSA-N
MW460.54 g/mol
LogP5.99
Rot. Bonds7

About (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine

(2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 23647572) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID23647572
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name(2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H24N4O2/c30-23(13-22-16-32-27-5-2-1-4-25(22)27)18-35-24-14-26(29(33-17-24)28-6-3-11-34-28)20-7-8-21-15-31-10-9-19(21)12-20/h1-12,14-17,23,32H,13,18,30H2/t23-/m0/s1
InChIKeyFLJJFPVRCWLXIM-QHCPKHFHSA-N
XLogP5.99
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 23647572) is (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is N[C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is FLJJFPVRCWLXIM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24N4O2/c30-23(13-22-16-32-27-5-2-1-4-25(22)27)18-35-24-14-26(29(33-17-24)28-6-3-11-34-28)20-7-8-21-15-31-10-9-19(21)12-20/h1-12,14-17,23,32H,13,18,30H2/t23-/m0/s1.
What are the key properties of (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 460.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(furan-2-yl)-5-isoquinolin-6-yl-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 23647572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).