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

C26H24N4O — CID 23646996

IUPAC(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine
SMILESCn1cc(C[C@H](N)COc2cncc(-c3ccc4cnccc4c3)c2)c2ccccc21
InChIInChI=1S/C26H24N4O/c1-30-16-22(25-4-2-3-5-26(25)30)11-23(27)17-31-24-12-21(14-29-15-24)18-6-7-20-13-28-9-8-19(20)10-18/h2-10,12-16,23H,11,17,27H2,1H3/t23-/m0/s1
InChIKeyNTDLOJYCKUXIBP-QHCPKHFHSA-N
MW408.51 g/mol
LogP4.74
Rot. Bonds6

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

(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine (PubChem CID 23646996) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine
PubChem CID23646996
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine
SMILESCn1cc(C[C@H](N)COc2cncc(-c3ccc4cnccc4c3)c2)c2ccccc21
InChIInChI=1S/C26H24N4O/c1-30-16-22(25-4-2-3-5-26(25)30)11-23(27)17-31-24-12-21(14-29-15-24)18-6-7-20-13-28-9-8-19(20)10-18/h2-10,12-16,23H,11,17,27H2,1H3/t23-/m0/s1
InChIKeyNTDLOJYCKUXIBP-QHCPKHFHSA-N
XLogP4.74
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine (CID 23646996) is (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine is Cn1cc(C[C@H](N)COc2cncc(-c3ccc4cnccc4c3)c2)c2ccccc21.
What is the InChIKey of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine?
The InChIKey is NTDLOJYCKUXIBP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N4O/c1-30-16-22(25-4-2-3-5-26(25)30)11-23(27)17-31-24-12-21(14-29-15-24)18-6-7-20-13-28-9-8-19(20)10-18/h2-10,12-16,23H,11,17,27H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine?
(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine has a molecular weight of 408.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-(1-methylindol-3-yl)propan-2-amine is sourced from PubChem (CID 23646996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).