3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one

C27H31N3O5 — CID 43817104

About 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one

3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 43817104) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 43817104
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1cc2c(cc1OC)C(c1cc3ccc(C)c(C)c3[nH]c1=O)N(C(=O)N1CCOCC1)CC2
• InChI: InChI=1S/C27H31N3O5/c1-16-5-6-19-13-21(26(31)28-24(19)17(16)2)25-20-15-23(34-4)22(33-3)14-18(20)7-8-30(25)27(32)29-9-11-35-12-10-29/h5-6,13-15,25H,7-12H2,1-4H3,(H,28,31)
• InChIKey: PYFPZVZTWYOEFD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one (CID 43817104) is 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one is COc1cc2c(cc1OC)C(c1cc3ccc(C)c(C)c3[nH]c1=O)N(C(=O)N1CCOCC1)CC2.

What is the InChIKey of 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is PYFPZVZTWYOEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16-5-6-19-13-21(26(31)28-24(19)17(16)2)25-20-15-23(34-4)22(33-3)14-18(20)7-8-30(25)27(32)29-9-11-35-12-10-29/h5-6,13-15,25H,7-12H2,1-4H3,(H,28,31).

What are the key properties of 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one?

3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 477.56 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6,7-dimethoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 43817104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).