3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H29N3O2 — CID 141429388

IUPAC3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1=NCCc2ccccc21)N1Cc2ccccc2C[C@H]1CCN1CCOCC1
InChIInChI=1S/C25H29N3O2/c29-25(24-23-8-4-3-5-19(23)9-11-26-24)28-18-21-7-2-1-6-20(21)17-22(28)10-12-27-13-15-30-16-14-27/h1-8,22H,9-18H2/t22-/m1/s1
InChIKeyZYUCINITJUPKFE-JOCHJYFZSA-N
MW403.53 g/mol
LogP2.71
Rot. Bonds4

About 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 141429388) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID141429388
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1=NCCc2ccccc21)N1Cc2ccccc2C[C@H]1CCN1CCOCC1
InChIInChI=1S/C25H29N3O2/c29-25(24-23-8-4-3-5-19(23)9-11-26-24)28-18-21-7-2-1-6-20(21)17-22(28)10-12-27-13-15-30-16-14-27/h1-8,22H,9-18H2/t22-/m1/s1
InChIKeyZYUCINITJUPKFE-JOCHJYFZSA-N
XLogP2.71
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 141429388) is 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1=NCCc2ccccc21)N1Cc2ccccc2C[C@H]1CCN1CCOCC1.
What is the InChIKey of 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZYUCINITJUPKFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-25(24-23-8-4-3-5-19(23)9-11-26-24)28-18-21-7-2-1-6-20(21)17-22(28)10-12-27-13-15-30-16-14-27/h1-8,22H,9-18H2/t22-/m1/s1.
What are the key properties of 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinolin-1-yl-[(3S)-3-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 141429388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).