2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C32H30BrN3O2 — CID 3633650

IUPAC2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccc(Br)cc4)c3C)C3=C2CCCC3=O)cc1
InChIInChI=1S/C32H30BrN3O2/c1-19-7-11-24(12-8-19)36-28-5-4-6-29(37)31(28)30(27(17-34)32(36)35)26-16-20(2)15-22(21(26)3)18-38-25-13-9-23(33)10-14-25/h7-16,30H,4-6,18,35H2,1-3H3
InChIKeyKCCZMUYZGWSGNB-UHFFFAOYSA-N
MW568.52 g/mol
LogP7.26
Rot. Bonds5

About 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3633650) has the molecular formula C32H30BrN3O2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3633650
Molecular FormulaC32H30BrN3O2
Molecular Weight568.52 g/mol
Exact Mass567.15
IUPAC Name2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccc(Br)cc4)c3C)C3=C2CCCC3=O)cc1
InChIInChI=1S/C32H30BrN3O2/c1-19-7-11-24(12-8-19)36-28-5-4-6-29(37)31(28)30(27(17-34)32(36)35)26-16-20(2)15-22(21(26)3)18-38-25-13-9-23(33)10-14-25/h7-16,30H,4-6,18,35H2,1-3H3
InChIKeyKCCZMUYZGWSGNB-UHFFFAOYSA-N
XLogP7.26
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3633650) is 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccc(Br)cc4)c3C)C3=C2CCCC3=O)cc1.
What is the InChIKey of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KCCZMUYZGWSGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN3O2/c1-19-7-11-24(12-8-19)36-28-5-4-6-29(37)31(28)30(27(17-34)32(36)35)26-16-20(2)15-22(21(26)3)18-38-25-13-9-23(33)10-14-25/h7-16,30H,4-6,18,35H2,1-3H3.
What are the key properties of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 568.52 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3633650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).