(3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol

C28H33N4O8P — CID 23872224

About (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol

(3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol (PubChem CID 23872224) has the molecular formula C28H33N4O8P and a molecular weight of 584.57 g/mol. Its IUPAC name is (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol.

Molecular Properties

• Compound Name: (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol
• PubChem CID: 23872224
• Molecular Formula: C28H33N4O8P
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.20
• IUPAC Name: (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol
• SMILES: COc1cc2c(cc1O)C/C(=N/P(=O)(OC)OC)N(Cc1ccc([N+](=O)[O-])o1)C2c1ccc(CN2CCCC2)cc1
• InChI: InChI=1S/C28H33N4O8P/c1-37-25-16-23-21(14-24(25)33)15-26(29-41(36,38-2)39-3)31(18-22-10-11-27(40-22)32(34)35)28(23)20-8-6-19(7-9-20)17-30-12-4-5-13-30/h6-11,14,16,28,33H,4-5,12-13,15,17-18H2,1-3H3/b29-26-
• InChIKey: MVKBGHZOLPLYTH-WCTVFOPTSA-N
• XLogP: 5.44
• TPSA: 140.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol?

The IUPAC name of (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol (CID 23872224) is (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol.

What is the SMILES notation for (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol?

The canonical SMILES for (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol is COc1cc2c(cc1O)C/C(=N/P(=O)(OC)OC)N(Cc1ccc([N+](=O)[O-])o1)C2c1ccc(CN2CCCC2)cc1.

What is the InChIKey of (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol?

The InChIKey is MVKBGHZOLPLYTH-WCTVFOPTSA-N. The full InChI is InChI=1S/C28H33N4O8P/c1-37-25-16-23-21(14-24(25)33)15-26(29-41(36,38-2)39-3)31(18-22-10-11-27(40-22)32(34)35)28(23)20-8-6-19(7-9-20)17-30-12-4-5-13-30/h6-11,14,16,28,33H,4-5,12-13,15,17-18H2,1-3H3/b29-26-.

What are the key properties of (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol?

(3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol has a molecular weight of 584.57 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 23872224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).