isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone

C21H27N3O2 — CID 95861198

IUPACisoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
SMILESC[C@@H](C1CCN(C(=O)c2cc3ccccc3cn2)CC1)N1CCOCC1
InChIInChI=1S/C21H27N3O2/c1-16(23-10-12-26-13-11-23)17-6-8-24(9-7-17)21(25)20-14-18-4-2-3-5-19(18)15-22-20/h2-5,14-17H,6-13H2,1H3/t16-/m0/s1
InChIKeyDJCZTSLKSWJYQL-INIZCTEOSA-N
MW353.47 g/mol
LogP2.81
Rot. Bonds3

About isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone

isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone (PubChem CID 95861198) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
PubChem CID95861198
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameisoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
SMILESC[C@@H](C1CCN(C(=O)c2cc3ccccc3cn2)CC1)N1CCOCC1
InChIInChI=1S/C21H27N3O2/c1-16(23-10-12-26-13-11-23)17-6-8-24(9-7-17)21(25)20-14-18-4-2-3-5-19(18)15-22-20/h2-5,14-17H,6-13H2,1H3/t16-/m0/s1
InChIKeyDJCZTSLKSWJYQL-INIZCTEOSA-N
XLogP2.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone (CID 95861198) is isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone is C[C@@H](C1CCN(C(=O)c2cc3ccccc3cn2)CC1)N1CCOCC1.
What is the InChIKey of isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone?
The InChIKey is DJCZTSLKSWJYQL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(23-10-12-26-13-11-23)17-6-8-24(9-7-17)21(25)20-14-18-4-2-3-5-19(18)15-22-20/h2-5,14-17H,6-13H2,1H3/t16-/m0/s1.
What are the key properties of isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone?
isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95861198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).