2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone

C26H30N4O3 — CID 25008328

IUPAC2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1)N1CCOCC1
InChIInChI=1S/C26H30N4O3/c31-26(30-11-13-32-14-12-30)19-33-23-5-1-3-20(15-23)17-29-10-8-22(18-29)28-25-6-2-4-21-16-27-9-7-24(21)25/h1-7,9,15-16,22,28H,8,10-14,17-19H2/t22-/m1/s1
InChIKeyCVQXJHBUWUKUAE-JOCHJYFZSA-N
MW446.55 g/mol
LogP3.16
Rot. Bonds7

About 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone

2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 25008328) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID25008328
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESO=C(COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1)N1CCOCC1
InChIInChI=1S/C26H30N4O3/c31-26(30-11-13-32-14-12-30)19-33-23-5-1-3-20(15-23)17-29-10-8-22(18-29)28-25-6-2-4-21-16-27-9-7-24(21)25/h1-7,9,15-16,22,28H,8,10-14,17-19H2/t22-/m1/s1
InChIKeyCVQXJHBUWUKUAE-JOCHJYFZSA-N
XLogP3.16
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone (CID 25008328) is 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone is O=C(COc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1)N1CCOCC1.
What is the InChIKey of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is CVQXJHBUWUKUAE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-26(30-11-13-32-14-12-30)19-33-23-5-1-3-20(15-23)17-29-10-8-22(18-29)28-25-6-2-4-21-16-27-9-7-24(21)25/h1-7,9,15-16,22,28H,8,10-14,17-19H2/t22-/m1/s1.
What are the key properties of 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 446.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 25008328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).