2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine

C30H41N3O4 — CID 159913643

About 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine (PubChem CID 159913643) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine.

Molecular Properties

• Compound Name: 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine
• PubChem CID: 159913643
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine
• SMILES: N[C@H]1CCOC1.O=C1c2cc(C[C@H]3CCOC3)ccc2CCN1C[C@@H](O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C26H32N2O3.C4H9NO/c29-24(16-27-10-7-21-3-1-2-4-23(21)15-27)17-28-11-8-22-6-5-19(14-25(22)26(28)30)13-20-9-12-31-18-20;5-4-1-2-6-3-4/h1-6,14,20,24,29H,7-13,15-18H2;4H,1-3,5H2/t20-,24+;4-/m10/s1
• InChIKey: NXMNMGXIASOXCN-KBBNISMASA-N
• XLogP: 2.42
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine?

The IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine (CID 159913643) is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine.

What is the SMILES notation for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine?

The canonical SMILES for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine is N[C@H]1CCOC1.O=C1c2cc(C[C@H]3CCOC3)ccc2CCN1C[C@@H](O)CN1CCc2ccccc2C1.

What is the InChIKey of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine?

The InChIKey is NXMNMGXIASOXCN-KBBNISMASA-N. The full InChI is InChI=1S/C26H32N2O3.C4H9NO/c29-24(16-27-10-7-21-3-1-2-4-23(21)15-27)17-28-11-8-22-6-5-19(14-25(22)26(28)30)13-20-9-12-31-18-20;5-4-1-2-6-3-4/h1-6,14,20,24,29H,7-13,15-18H2;4H,1-3,5H2/t20-,24+;4-/m10/s1.

What are the key properties of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine?

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine has a molecular weight of 507.68 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine is sourced from PubChem (CID 159913643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).