3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione

C28H34N4O5 — CID 177076947

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione (PubChem CID 177076947) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione
• PubChem CID: 177076947
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione
• SMILES: O=C(CCCn1c(=O)n(CC(O)CN2CCc3ccccc3C2)c(=O)c2ccccc21)N1CCOCC1
• InChI: InChI=1S/C28H34N4O5/c33-23(19-29-13-11-21-6-1-2-7-22(21)18-29)20-32-27(35)24-8-3-4-9-25(24)31(28(32)36)12-5-10-26(34)30-14-16-37-17-15-30/h1-4,6-9,23,33H,5,10-20H2
• InChIKey: YXFCBSJLWBFUHK-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione?

The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione (CID 177076947) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione.

What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione?

The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione is O=C(CCCn1c(=O)n(CC(O)CN2CCc3ccccc3C2)c(=O)c2ccccc21)N1CCOCC1.

What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione?

The InChIKey is YXFCBSJLWBFUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c33-23(19-29-13-11-21-6-1-2-7-22(21)18-29)20-32-27(35)24-8-3-4-9-25(24)31(28(32)36)12-5-10-26(34)30-14-16-37-17-15-30/h1-4,6-9,23,33H,5,10-20H2.

What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione?

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione has a molecular weight of 506.60 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione is sourced from PubChem (CID 177076947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).