3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one

C25H20N2O5 — CID 15815881

IUPAC3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OCc1ccccc1)-c1cc3c([N+](=O)[O-])cccc3c(=O)n1CC2
InChIInChI=1S/C25H20N2O5/c1-31-23-12-17-10-11-26-22(13-20-18(25(26)28)8-5-9-21(20)27(29)30)19(17)14-24(23)32-15-16-6-3-2-4-7-16/h2-9,12-14H,10-11,15H2,1H3
InChIKeyPPJKHRUYLKQOAI-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.72
Rot. Bonds5

About 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one

3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15815881) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID15815881
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OCc1ccccc1)-c1cc3c([N+](=O)[O-])cccc3c(=O)n1CC2
InChIInChI=1S/C25H20N2O5/c1-31-23-12-17-10-11-26-22(13-20-18(25(26)28)8-5-9-21(20)27(29)30)19(17)14-24(23)32-15-16-6-3-2-4-7-16/h2-9,12-14H,10-11,15H2,1H3
InChIKeyPPJKHRUYLKQOAI-UHFFFAOYSA-N
XLogP4.72
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
2,3-dimethoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
CID 11833790
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
6-methoxy-3-nitro-7-phenylmethoxy-1H-quinolin-4-one
CID 141107411
3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126218778
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
2,3,8-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline
CID 45483590
10-methoxy-9-phenylmethoxy-6,7-dihydro-5H-tetrazolo[5,1-a][2]benzazepine
CID 59471521
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15815881) is 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OCc1ccccc1)-c1cc3c([N+](=O)[O-])cccc3c(=O)n1CC2.
What is the InChIKey of 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is PPJKHRUYLKQOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-23-12-17-10-11-26-22(13-20-18(25(26)28)8-5-9-21(20)27(29)30)19(17)14-24(23)32-15-16-6-3-2-4-7-16/h2-9,12-14H,10-11,15H2,1H3.
What are the key properties of 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 428.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-12-nitro-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 15815881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).