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

C29H24N4O2 — CID 23647585

IUPAC(2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H24N4O2/c30-24(11-23-16-32-27-5-2-1-4-26(23)27)18-35-25-12-22(14-31-17-25)19-7-8-20-15-33-28(13-21(20)10-19)29-6-3-9-34-29/h1-10,12-17,24,32H,11,18,30H2/t24-/m0/s1
InChIKeyZISFYLSXHJJWFZ-DEOSSOPVSA-N
MW460.54 g/mol
LogP5.99
Rot. Bonds7

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

(2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 23647585) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID23647585
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name(2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H24N4O2/c30-24(11-23-16-32-27-5-2-1-4-26(23)27)18-35-25-12-22(14-31-17-25)19-7-8-20-15-33-28(13-21(20)10-19)29-6-3-9-34-29/h1-10,12-17,24,32H,11,18,30H2/t24-/m0/s1
InChIKeyZISFYLSXHJJWFZ-DEOSSOPVSA-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-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 23647585) is (2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is N[C@H](COc1cncc(-c2ccc3cnc(-c4ccco4)cc3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is ZISFYLSXHJJWFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H24N4O2/c30-24(11-23-16-32-27-5-2-1-4-26(23)27)18-35-25-12-22(14-31-17-25)19-7-8-20-15-33-28(13-21(20)10-19)29-6-3-9-34-29/h1-10,12-17,24,32H,11,18,30H2/t24-/m0/s1.
What are the key properties of (2S)-1-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[5-[3-(furan-2-yl)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-[[5-[3-(furan-2-yl)isoquinolin-6-yl]-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 23647585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).