3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

C26H27BrN4O4 — CID 134130547

IUPAC3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1cc(Br)ccc1-n1nc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C26H27BrN4O4/c1-35-22-15-18(27)11-12-21(22)31-26(34)20-10-6-5-9-19(20)24(30-31)25(33)29-16-23(32)28-14-13-17-7-3-2-4-8-17/h5-7,9-12,15H,2-4,8,13-14,16H2,1H3,(H,28,32)(H,29,33)
InChIKeyRGMIHEWYUXSZJY-UHFFFAOYSA-N
MW539.43 g/mol
LogP3.89
Rot. Bonds8

About 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide

3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 134130547) has the molecular formula C26H27BrN4O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
PubChem CID134130547
Molecular FormulaC26H27BrN4O4
Molecular Weight539.43 g/mol
Exact Mass538.12
IUPAC Name3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
SMILESCOc1cc(Br)ccc1-n1nc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C26H27BrN4O4/c1-35-22-15-18(27)11-12-21(22)31-26(34)20-10-6-5-9-19(20)24(30-31)25(33)29-16-23(32)28-14-13-17-7-3-2-4-8-17/h5-7,9-12,15H,2-4,8,13-14,16H2,1H3,(H,28,32)(H,29,33)
InChIKeyRGMIHEWYUXSZJY-UHFFFAOYSA-N
XLogP3.89
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 758934
N-[2-methoxy-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 1314910
N-(2-methoxy-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)phenyl)-2-(1-oxo-4-phenylphthalazin-2(1H)-yl)acetamide
CID 1863987
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phthalazine-1-carboxamide
CID 3242338
N-butyl-3-(2-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3245049
N-(Butan-2-YL)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 4229926
3-(4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide
CID 4229928
N-[(4-Fluorophenyl)methyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamide
CID 4229933
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4252973
2-{[3-(4-Methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}-N-(propan-2-YL)acetamide
CID 5073112
N-[2-(4-Carbamoylpiperidin-1-YL)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 5073296
N-(3-acetamidophenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-yl]formamido}acetamide
CID 5155217

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (CID 134130547) is 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is COc1cc(Br)ccc1-n1nc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O.
What is the InChIKey of 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is RGMIHEWYUXSZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4/c1-35-22-15-18(27)11-12-21(22)31-26(34)20-10-6-5-9-19(20)24(30-31)25(33)29-16-23(32)28-14-13-17-7-3-2-4-8-17/h5-7,9-12,15H,2-4,8,13-14,16H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide?
3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 539.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 134130547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).