6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine

C25H23N5O — CID 23647580

IUPAC6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc12
InChIInChI=1S/C25H23N5O/c26-20(10-19-13-30-24-4-2-1-3-22(19)24)15-31-21-11-18(12-28-14-21)16-5-6-23-17(9-16)7-8-29-25(23)27/h1-9,11-14,20,30H,10,15,26H2,(H2,27,29)/t20-/m0/s1
InChIKeyOIOSZWHRMMGGEC-FQEVSTJZSA-N
MW409.49 g/mol
LogP4.31
Rot. Bonds6

About 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine

6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine (PubChem CID 23647580) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine
PubChem CID23647580
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc12
InChIInChI=1S/C25H23N5O/c26-20(10-19-13-30-24-4-2-1-3-22(19)24)15-31-21-11-18(12-28-14-21)16-5-6-23-17(9-16)7-8-29-25(23)27/h1-9,11-14,20,30H,10,15,26H2,(H2,27,29)/t20-/m0/s1
InChIKeyOIOSZWHRMMGGEC-FQEVSTJZSA-N
XLogP4.31
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine?
The IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine (CID 23647580) is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine.
What is the SMILES notation for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine?
The canonical SMILES for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine is Nc1nccc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc12.
What is the InChIKey of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine?
The InChIKey is OIOSZWHRMMGGEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23N5O/c26-20(10-19-13-30-24-4-2-1-3-22(19)24)15-31-21-11-18(12-28-14-21)16-5-6-23-17(9-16)7-8-29-25(23)27/h1-9,11-14,20,30H,10,15,26H2,(H2,27,29)/t20-/m0/s1.
What are the key properties of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine?
6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine has a molecular weight of 409.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]isoquinolin-1-amine is sourced from PubChem (CID 23647580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).