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

C27H22N4O — CID 23647573

IUPAC(2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESC#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIInChI=1S/C27H22N4O/c1-2-26-25(19-7-8-20-14-29-10-9-18(20)11-19)13-23(16-31-26)32-17-22(28)12-21-15-30-27-6-4-3-5-24(21)27/h1,3-11,13-16,22,30H,12,17,28H2/t22-/m0/s1
InChIKeyKYCYRGUYNYCBAH-QFIPXVFZSA-N
MW418.50 g/mol
LogP4.71
Rot. Bonds6

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

(2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 23647573) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID23647573
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name(2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESC#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIInChI=1S/C27H22N4O/c1-2-26-25(19-7-8-20-14-29-10-9-18(20)11-19)13-23(16-31-26)32-17-22(28)12-21-15-30-27-6-4-3-5-24(21)27/h1,3-11,13-16,22,30H,12,17,28H2/t22-/m0/s1
InChIKeyKYCYRGUYNYCBAH-QFIPXVFZSA-N
XLogP4.71
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 23647573) is (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine is C#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1.
What is the InChIKey of (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is KYCYRGUYNYCBAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22N4O/c1-2-26-25(19-7-8-20-14-29-10-9-18(20)11-19)13-23(16-31-26)32-17-22(28)12-21-15-30-27-6-4-3-5-24(21)27/h1,3-11,13-16,22,30H,12,17,28H2/t22-/m0/s1.
What are the key properties of (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine has a molecular weight of 418.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-ethynyl-5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 23647573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).