1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione

C26H27BrN4O3 — CID 142987043

IUPAC1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1ccc(Br)c(C)[nH]cc(C(=O)C(=O)N2CCN(c3nccc4ccccc34)CC2)c1C
InChIInChI=1S/C26H27BrN4O3/c1-17-21(16-29-18(2)22(27)8-9-23(17)34-3)24(32)26(33)31-14-12-30(13-15-31)25-20-7-5-4-6-19(20)10-11-28-25/h4-11,16,29H,12-15H2,1-3H3/b9-8-,21-16+,22-18+,23-17+
InChIKeyPWFFJFIDBLRXMZ-VSULGGGYSA-N
MW523.43 g/mol
LogP4.61
Rot. Bonds4

About 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione

1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 142987043) has the molecular formula C26H27BrN4O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID142987043
Molecular FormulaC26H27BrN4O3
Molecular Weight523.43 g/mol
Exact Mass522.13
IUPAC Name1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1ccc(Br)c(C)[nH]cc(C(=O)C(=O)N2CCN(c3nccc4ccccc34)CC2)c1C
InChIInChI=1S/C26H27BrN4O3/c1-17-21(16-29-18(2)22(27)8-9-23(17)34-3)24(32)26(33)31-14-12-30(13-15-31)25-20-7-5-4-6-19(20)10-11-28-25/h4-11,16,29H,12-15H2,1-3H3/b9-8-,21-16+,22-18+,23-17+
InChIKeyPWFFJFIDBLRXMZ-VSULGGGYSA-N
XLogP4.61
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (CID 142987043) is 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is COc1ccc(Br)c(C)[nH]cc(C(=O)C(=O)N2CCN(c3nccc4ccccc34)CC2)c1C.
What is the InChIKey of 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is PWFFJFIDBLRXMZ-VSULGGGYSA-N. The full InChI is InChI=1S/C26H27BrN4O3/c1-17-21(16-29-18(2)22(27)8-9-23(17)34-3)24(32)26(33)31-14-12-30(13-15-31)25-20-7-5-4-6-19(20)10-11-28-25/h4-11,16,29H,12-15H2,1-3H3/b9-8-,21-16+,22-18+,23-17+.
What are the key properties of 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 523.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 142987043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).